REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ei6_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNLISVNSRS YRLSSAPTIV ICVDGCEQEY INQAIQAGQA PFLAELTGFG DATA SEQUENCE TVLTGDCVVP SFTNPNNLSI VTGAPPSVHG ICGNFFFDQE TQEEVLMNDA DATA SEQUENCE KYLRAPTILA EMAKAGQLVA VVTAKDKLRN LLGHQLKGIC FSAEKADQVN DATA SEQUENCE LEEHGVENIL ARVGMPVPSV YSADLSEFVF AAGLSLLTNE RPDFMYLSTT DATA SEQUENCE DYVQHKHAPG TPEANAFYAM MDSYFKRYHE QGAIVAITAD HGMNAKTDAI DATA SEQUENCE GRPNILFLQD LLDAQYGAQR TRVLLPITDP YVVHHGALGS YATVYLRDAV DATA SEQUENCE PQRDAIDFLA GIAGVEAVLT RSQACQRFEL PEDRIGDLVV LGERLTVLGS DATA SEQUENCE AADKHDLSGL TVPLRSHGGV SEQKVPLIFN RKLVGLDXXX RLRNFDIIDL DATA SEQUENCE ALNHLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.714 174.700 0.024 0.000 1.109 2 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2 T CB 0.000 68.889 68.868 0.036 0.000 0.612 3 N N -0.143 118.572 118.700 0.024 0.000 2.381 3 N HA 0.416 5.157 4.740 0.000 0.000 0.241 3 N C -1.034 174.493 175.510 0.030 0.000 1.279 3 N CA -0.408 52.655 53.050 0.022 0.000 0.896 3 N CB 0.540 39.038 38.487 0.019 0.000 1.118 3 N HN 0.739 nan 8.380 nan 0.000 0.438 4 L N 3.184 124.423 121.223 0.026 0.000 2.376 4 L HA 0.543 4.883 4.340 0.000 0.000 0.275 4 L C -0.536 176.357 176.870 0.040 0.000 0.987 4 L CA -0.659 54.201 54.840 0.034 0.000 0.828 4 L CB 0.887 42.957 42.059 0.017 0.000 1.249 4 L HN 0.517 nan 8.230 nan 0.000 0.409 5 I N 0.717 121.330 120.570 0.070 0.000 2.562 5 I HA 0.701 4.871 4.170 0.000 0.000 0.301 5 I C -0.668 175.523 176.117 0.123 0.000 1.003 5 I CA -0.372 60.974 61.300 0.077 0.000 1.127 5 I CB 2.217 40.249 38.000 0.053 0.000 1.304 5 I HN 0.501 nan 8.210 nan 0.000 0.446 6 S N 4.323 120.077 115.700 0.090 0.000 2.449 6 S HA 0.709 5.179 4.470 0.000 0.000 0.310 6 S C -0.597 174.069 174.600 0.109 0.000 1.096 6 S CA -0.534 57.723 58.200 0.095 0.000 1.095 6 S CB 1.684 64.910 63.200 0.043 0.000 1.007 6 S HN 0.487 nan 8.310 nan 0.000 0.474 7 V N 4.411 124.429 119.914 0.173 0.000 2.567 7 V HA 0.434 4.554 4.120 0.000 0.000 0.298 7 V C -0.318 175.861 176.094 0.141 0.000 1.047 7 V CA -1.018 61.359 62.300 0.128 0.000 0.880 7 V CB 1.509 33.385 31.823 0.088 0.000 1.009 7 V HN 0.972 nan 8.190 nan 0.000 0.429 8 N N 2.908 121.656 118.700 0.079 0.000 2.747 8 N HA -0.198 4.542 4.740 0.000 0.000 0.249 8 N C 0.627 176.182 175.510 0.074 0.000 1.107 8 N CA 1.217 54.309 53.050 0.070 0.000 0.707 8 N CB -1.021 37.509 38.487 0.072 0.000 1.054 8 N HN 1.070 nan 8.380 nan 0.000 0.555 9 S N -2.590 113.147 115.700 0.061 0.000 3.482 9 S HA -0.255 4.215 4.470 0.000 0.000 0.294 9 S C 0.148 174.766 174.600 0.030 0.000 1.244 9 S CA 1.264 59.488 58.200 0.040 0.000 0.911 9 S CB -0.835 62.383 63.200 0.030 0.000 1.070 9 S HN 0.652 nan 8.310 nan 0.000 0.614 10 R N 0.226 120.752 120.500 0.043 0.000 2.686 10 R HA 0.687 5.027 4.340 0.000 0.000 0.283 10 R C -0.881 175.316 176.300 -0.171 0.000 0.978 10 R CA -0.524 55.526 56.100 -0.083 0.000 0.897 10 R CB 1.827 32.072 30.300 -0.091 0.000 1.192 10 R HN 0.105 nan 8.270 nan 0.000 0.457 11 S N 1.393 116.897 115.700 -0.327 0.000 2.565 11 S HA 0.576 5.046 4.470 0.000 0.000 0.290 11 S C -1.329 172.944 174.600 -0.544 0.000 1.150 11 S CA -0.469 57.582 58.200 -0.247 0.000 1.058 11 S CB 0.640 63.773 63.200 -0.113 0.000 1.032 11 S HN 0.356 nan 8.310 nan 0.000 0.510 12 Y N 0.647 120.951 120.300 0.007 0.000 2.421 12 Y HA 0.458 5.008 4.550 0.000 0.000 0.339 12 Y C 0.108 176.011 175.900 0.005 0.000 0.996 12 Y CA -0.892 57.214 58.100 0.010 0.000 1.046 12 Y CB 1.273 39.727 38.460 -0.009 0.000 1.226 12 Y HN 0.507 nan 8.280 nan 0.000 0.445 13 R N 4.143 124.728 120.500 0.143 0.000 2.205 13 R HA 0.411 4.751 4.340 0.000 0.000 0.342 13 R C -0.754 175.614 176.300 0.113 0.000 1.058 13 R CA -0.403 55.753 56.100 0.094 0.000 0.904 13 R CB 0.205 30.539 30.300 0.057 0.000 1.089 13 R HN 0.797 nan 8.270 nan 0.000 0.471 14 L N 3.859 125.135 121.223 0.089 0.000 2.667 14 L HA -0.117 4.223 4.340 0.000 0.000 0.296 14 L C 0.756 177.684 176.870 0.096 0.000 1.252 14 L CA 0.534 55.420 54.840 0.077 0.000 0.891 14 L CB 0.024 42.113 42.059 0.049 0.000 1.141 14 L HN 0.803 nan 8.230 nan 0.000 0.501 15 S N 1.469 117.247 115.700 0.130 0.000 2.558 15 S HA 0.048 4.518 4.470 0.000 0.000 0.288 15 S C 0.970 175.627 174.600 0.095 0.000 1.318 15 S CA -0.307 57.976 58.200 0.138 0.000 1.056 15 S CB 1.176 64.493 63.200 0.194 0.000 0.853 15 S HN 0.641 nan 8.310 nan 0.000 0.505 16 S N 1.817 117.564 115.700 0.079 0.000 2.524 16 S HA 0.494 4.964 4.470 0.000 0.000 0.216 16 S C 0.588 175.219 174.600 0.051 0.000 0.987 16 S CA -0.003 58.232 58.200 0.057 0.000 0.909 16 S CB -0.072 63.156 63.200 0.047 0.000 0.781 16 S HN 1.168 nan 8.310 nan 0.000 0.521 17 A N 1.931 124.787 122.820 0.060 0.000 2.498 17 A HA 0.742 5.062 4.320 0.000 0.000 0.298 17 A C -3.192 174.420 177.584 0.047 0.000 1.075 17 A CA -2.256 49.809 52.037 0.046 0.000 0.714 17 A CB 0.672 19.695 19.000 0.040 0.000 1.299 17 A HN -0.005 nan 8.150 nan 0.000 0.407 18 P HA 0.185 nan 4.420 nan 0.000 0.260 18 P C -0.394 176.885 177.300 -0.033 0.000 1.185 18 P CA 0.713 63.810 63.100 -0.003 0.000 0.763 18 P CB 0.222 31.909 31.700 -0.021 0.000 0.776 19 T N 4.909 119.419 114.554 -0.074 0.000 2.797 19 T HA 0.594 4.944 4.350 0.000 0.000 0.279 19 T C 0.250 174.706 174.700 -0.406 0.000 0.991 19 T CA -0.369 61.638 62.100 -0.154 0.000 0.979 19 T CB 0.618 69.471 68.868 -0.024 0.000 0.943 19 T HN 0.187 nan 8.240 nan 0.000 0.444 20 I N 2.662 123.039 120.570 -0.323 0.000 2.418 20 I HA 0.494 4.664 4.170 0.000 0.000 0.287 20 I C -0.706 175.231 176.117 -0.300 0.000 1.008 20 I CA -1.124 59.944 61.300 -0.387 0.000 1.104 20 I CB 1.905 39.678 38.000 -0.378 0.000 1.264 20 I HN 0.232 nan 8.210 nan 0.000 0.438 21 V N 7.490 127.206 119.914 -0.331 0.000 2.378 21 V HA 0.480 4.601 4.120 0.000 0.000 0.288 21 V C -0.087 175.883 176.094 -0.207 0.000 1.016 21 V CA -0.349 61.865 62.300 -0.142 0.000 0.840 21 V CB 1.831 33.704 31.823 0.083 0.000 0.994 21 V HN 0.496 nan 8.190 nan 0.000 0.431 22 I N 4.427 124.883 120.570 -0.191 0.000 2.404 22 I HA 0.433 4.603 4.170 0.000 0.000 0.293 22 I C -0.248 175.761 176.117 -0.180 0.000 0.992 22 I CA -0.333 60.829 61.300 -0.229 0.000 1.149 22 I CB 1.794 39.765 38.000 -0.048 0.000 1.315 22 I HN 0.623 nan 8.210 nan 0.000 0.446 23 C N 7.676 126.814 119.300 -0.270 0.000 2.258 23 C HA 0.529 4.990 4.460 0.000 0.000 0.321 23 C C 0.051 174.995 174.990 -0.077 0.000 1.168 23 C CA -0.450 58.492 59.018 -0.127 0.000 1.531 23 C CB -0.419 27.288 27.740 -0.055 0.000 2.095 23 C HN 0.545 nan 8.230 nan 0.000 0.449 24 V N 6.841 126.756 119.914 0.002 0.000 2.356 24 V HA 0.166 4.286 4.120 0.000 0.000 0.258 24 V C 0.569 176.662 176.094 -0.002 0.000 1.065 24 V CA 0.147 62.483 62.300 0.059 0.000 0.935 24 V CB 0.360 32.264 31.823 0.134 0.000 1.061 24 V HN 0.857 nan 8.190 nan 0.000 0.484 25 D N 4.439 124.829 120.400 -0.016 0.000 2.458 25 D HA 0.227 4.867 4.640 0.000 0.000 0.243 25 D C 1.257 177.477 176.300 -0.134 0.000 1.146 25 D CA 1.482 55.420 54.000 -0.103 0.000 0.877 25 D CB 1.170 41.976 40.800 0.010 0.000 1.176 25 D HN 0.889 nan 8.370 nan 0.000 0.461 26 G N 3.255 111.828 108.800 -0.377 0.000 2.153 26 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 26 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 26 G C 0.923 175.795 174.900 -0.047 0.000 0.994 26 G CA 0.213 45.185 45.100 -0.212 0.000 0.698 26 G HN 0.714 nan 8.290 nan 0.000 0.521 27 C N 1.590 120.879 119.300 -0.018 0.000 3.727 27 C HA 0.425 4.885 4.460 0.000 0.000 0.567 27 C C 1.316 176.428 174.990 0.203 0.000 1.054 27 C CA -0.422 58.683 59.018 0.145 0.000 1.087 27 C CB -2.022 25.822 27.740 0.174 0.000 1.365 27 C HN 0.580 nan 8.230 nan 0.000 0.635 28 E N 0.932 121.321 120.200 0.314 0.000 2.452 28 E HA -0.025 4.326 4.350 0.000 0.000 0.261 28 E C 1.201 177.925 176.600 0.206 0.000 0.987 28 E CA 0.636 57.185 56.400 0.248 0.000 0.926 28 E CB 0.604 30.456 29.700 0.254 0.000 0.934 28 E HN 0.695 nan 8.360 nan 0.000 0.452 29 Q N 2.783 122.638 119.800 0.092 0.000 2.133 29 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 29 Q C 1.343 177.344 176.000 0.002 0.000 0.991 29 Q CA 1.597 57.430 55.803 0.051 0.000 0.867 29 Q CB -0.075 28.677 28.738 0.023 0.000 0.911 29 Q HN 0.597 nan 8.270 nan 0.000 0.417 30 E N 0.090 120.253 120.200 -0.061 0.000 2.209 30 E HA -0.182 4.168 4.350 0.000 0.000 0.196 30 E C 1.647 178.116 176.600 -0.218 0.000 0.993 30 E CA 1.062 57.372 56.400 -0.150 0.000 0.819 30 E CB -0.150 29.427 29.700 -0.205 0.000 0.745 30 E HN 0.542 nan 8.360 nan 0.000 0.477 31 Y N 0.204 120.382 120.300 -0.202 0.000 2.224 31 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 31 Y C 2.335 177.905 175.900 -0.550 0.000 1.146 31 Y CA 0.909 58.740 58.100 -0.448 0.000 1.182 31 Y CB -0.140 37.916 38.460 -0.674 0.000 0.983 31 Y HN 0.014 nan 8.280 nan 0.000 0.524 32 I N -0.449 120.025 120.570 -0.161 0.000 2.233 32 I HA -0.284 3.886 4.170 0.000 0.000 0.243 32 I C 2.281 178.366 176.117 -0.053 0.000 1.093 32 I CA 1.345 62.605 61.300 -0.067 0.000 1.380 32 I CB -0.399 37.640 38.000 0.065 0.000 1.067 32 I HN 0.189 nan 8.210 nan 0.000 0.413 33 N N 0.557 119.223 118.700 -0.058 0.000 2.043 33 N HA -0.239 4.501 4.740 0.000 0.000 0.193 33 N C 1.903 177.376 175.510 -0.061 0.000 1.037 33 N CA 1.627 54.645 53.050 -0.053 0.000 0.851 33 N CB -0.046 38.406 38.487 -0.058 0.000 1.027 33 N HN 0.166 nan 8.380 nan 0.000 0.422 34 Q N 0.162 119.907 119.800 -0.090 0.000 2.061 34 Q HA -0.031 4.309 4.340 0.000 0.000 0.204 34 Q C 2.134 178.104 176.000 -0.050 0.000 0.984 34 Q CA 1.653 57.407 55.803 -0.081 0.000 0.846 34 Q CB -1.005 27.664 28.738 -0.115 0.000 0.902 34 Q HN 0.526 nan 8.270 nan 0.000 0.421 35 A N 0.577 123.364 122.820 -0.055 0.000 1.902 35 A HA -0.156 4.165 4.320 0.000 0.000 0.217 35 A C 2.234 179.823 177.584 0.008 0.000 1.181 35 A CA 1.215 53.249 52.037 -0.004 0.000 0.623 35 A CB -0.694 18.326 19.000 0.033 0.000 0.818 35 A HN 0.326 nan 8.150 nan 0.000 0.443 36 I N -0.713 119.857 120.570 -0.000 0.000 2.179 36 I HA -0.273 3.897 4.170 0.000 0.000 0.242 36 I C 2.740 178.853 176.117 -0.007 0.000 1.088 36 I CA 1.208 62.509 61.300 0.001 0.000 1.357 36 I CB -0.302 37.693 38.000 -0.008 0.000 1.051 36 I HN 0.313 nan 8.210 nan 0.000 0.409 37 Q N 0.504 120.294 119.800 -0.016 0.000 2.112 37 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 37 Q C 2.218 178.211 176.000 -0.011 0.000 0.987 37 Q CA 1.945 57.737 55.803 -0.017 0.000 0.858 37 Q CB -0.542 28.181 28.738 -0.026 0.000 0.905 37 Q HN 0.576 nan 8.270 nan 0.000 0.420 38 A N -0.436 122.379 122.820 -0.008 0.000 2.235 38 A HA 0.277 4.597 4.320 0.000 0.000 0.208 38 A C 1.392 178.978 177.584 0.002 0.000 1.172 38 A CA 0.945 52.981 52.037 -0.003 0.000 0.786 38 A CB -0.476 18.525 19.000 0.002 0.000 0.804 38 A HN 0.444 nan 8.150 nan 0.000 0.479 39 G N -1.000 107.801 108.800 0.003 0.000 2.179 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 39 G C 0.435 175.342 174.900 0.011 0.000 1.010 39 G CA 0.529 45.633 45.100 0.005 0.000 0.736 39 G HN 0.532 nan 8.290 nan 0.000 0.513 40 Q N -1.108 118.703 119.800 0.018 0.000 2.204 40 Q HA 0.544 4.884 4.340 0.000 0.000 0.209 40 Q C 1.045 177.067 176.000 0.036 0.000 0.861 40 Q CA 0.709 56.526 55.803 0.025 0.000 0.971 40 Q CB 1.117 29.878 28.738 0.037 0.000 1.095 40 Q HN 1.241 nan 8.270 nan 0.000 0.486 41 A N 1.445 124.292 122.820 0.044 0.000 3.453 41 A HA 0.359 4.679 4.320 0.000 0.000 0.262 41 A C -2.052 175.576 177.584 0.073 0.000 1.026 41 A CA -0.829 51.252 52.037 0.072 0.000 0.938 41 A CB 0.576 19.637 19.000 0.102 0.000 1.246 41 A HN -0.098 nan 8.150 nan 0.000 0.546 42 P HA -0.172 nan 4.420 nan 0.000 0.218 42 P C 1.334 178.701 177.300 0.112 0.000 1.148 42 P CA 0.916 64.058 63.100 0.069 0.000 0.822 42 P CB 0.015 31.749 31.700 0.058 0.000 0.784 43 F N 0.839 120.800 119.950 0.018 0.000 2.060 43 F HA -0.085 4.442 4.527 0.000 0.000 0.295 43 F C 2.211 178.038 175.800 0.045 0.000 1.120 43 F CA 1.327 59.354 58.000 0.046 0.000 1.205 43 F CB -1.107 37.925 39.000 0.053 0.000 0.986 43 F HN -0.313 nan 8.300 nan 0.000 0.470 44 L N 0.163 121.368 121.223 -0.031 0.000 2.079 44 L HA -0.214 4.126 4.340 0.000 0.000 0.210 44 L C 2.759 179.520 176.870 -0.182 0.000 1.081 44 L CA 1.136 55.891 54.840 -0.142 0.000 0.752 44 L CB -1.252 40.858 42.059 0.085 0.000 0.896 44 L HN 0.286 nan 8.230 nan 0.000 0.433 45 A N 0.777 123.542 122.820 -0.092 0.000 1.978 45 A HA -0.223 4.098 4.320 0.000 0.000 0.220 45 A C 1.968 179.475 177.584 -0.129 0.000 1.170 45 A CA 2.049 54.037 52.037 -0.082 0.000 0.636 45 A CB -0.394 18.587 19.000 -0.031 0.000 0.810 45 A HN 0.692 nan 8.150 nan 0.000 0.448 46 E N -0.739 119.354 120.200 -0.178 0.000 2.526 46 E HA 0.263 4.614 4.350 0.000 0.000 0.208 46 E C 1.506 177.880 176.600 -0.377 0.000 0.997 46 E CA 0.080 56.379 56.400 -0.168 0.000 0.961 46 E CB -0.339 29.345 29.700 -0.027 0.000 1.030 46 E HN 0.461 nan 8.360 nan 0.000 0.483 47 L N 2.205 123.037 121.223 -0.651 0.000 2.129 47 L HA -0.202 4.138 4.340 0.000 0.000 0.212 47 L C 2.167 178.398 176.870 -1.065 0.000 1.087 47 L CA 2.154 56.276 54.840 -1.197 0.000 0.757 47 L CB -0.536 40.964 42.059 -0.931 0.000 0.896 47 L HN 0.227 nan 8.230 nan 0.000 0.434 48 T N -2.865 111.363 114.554 -0.542 0.000 2.803 48 T HA -0.119 4.232 4.350 0.000 0.000 0.269 48 T C 1.889 176.407 174.700 -0.304 0.000 1.052 48 T CA 0.843 62.733 62.100 -0.349 0.000 1.136 48 T CB -1.340 67.411 68.868 -0.194 0.000 0.864 48 T HN 0.515 nan 8.240 nan 0.000 0.467 49 G N 1.380 110.006 108.800 -0.289 0.000 2.462 49 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 49 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 49 G C 1.073 176.006 174.900 0.055 0.000 1.121 49 G CA 0.990 46.054 45.100 -0.060 0.000 0.758 49 G HN 0.771 nan 8.290 nan 0.000 0.559 50 F N -1.887 118.048 119.950 -0.024 0.000 2.925 50 F HA 0.542 5.069 4.527 0.000 0.000 0.355 50 F C 0.812 176.632 175.800 0.032 0.000 1.073 50 F CA -0.744 57.266 58.000 0.016 0.000 1.127 50 F CB 0.034 39.064 39.000 0.050 0.000 1.123 50 F HN 0.128 nan 8.300 nan 0.000 0.551 51 G N 0.385 108.956 108.800 -0.382 0.000 2.932 51 G HA2 0.597 4.557 3.960 0.000 0.000 0.283 51 G HA3 0.597 4.557 3.960 0.000 0.000 0.283 51 G C -1.297 173.540 174.900 -0.105 0.000 1.336 51 G CA -0.819 44.169 45.100 -0.186 0.000 1.056 51 G HN 0.019 nan 8.290 nan 0.000 0.522 52 T N -0.380 114.182 114.554 0.013 0.000 2.861 52 T HA 0.556 4.906 4.350 0.000 0.000 0.287 52 T C -0.836 173.921 174.700 0.097 0.000 1.003 52 T CA -0.289 61.839 62.100 0.047 0.000 0.977 52 T CB 1.869 70.772 68.868 0.058 0.000 0.996 52 T HN 0.369 nan 8.240 nan 0.000 0.448 53 V N 4.487 124.424 119.914 0.037 0.000 2.483 53 V HA 0.597 4.717 4.120 0.000 0.000 0.297 53 V C -0.533 175.587 176.094 0.044 0.000 1.027 53 V CA -0.692 61.625 62.300 0.029 0.000 0.855 53 V CB 1.081 32.888 31.823 -0.028 0.000 0.995 53 V HN 0.711 nan 8.190 nan 0.000 0.424 54 L N 2.908 124.176 121.223 0.074 0.000 2.230 54 L HA 0.818 5.158 4.340 0.000 0.000 0.255 54 L C -0.131 176.760 176.870 0.035 0.000 1.039 54 L CA -0.665 54.209 54.840 0.056 0.000 0.846 54 L CB 2.537 44.648 42.059 0.086 0.000 1.419 54 L HN 0.462 nan 8.230 nan 0.000 0.435 55 T N -0.117 114.451 114.554 0.022 0.000 2.848 55 T HA 0.693 5.043 4.350 0.000 0.000 0.285 55 T C -0.205 174.499 174.700 0.007 0.000 0.995 55 T CA -0.577 61.531 62.100 0.013 0.000 0.970 55 T CB 1.812 70.684 68.868 0.008 0.000 0.976 55 T HN 0.816 nan 8.240 nan 0.000 0.441 56 G N 1.123 109.925 108.800 0.002 0.000 2.818 56 G HA2 0.657 4.617 3.960 0.000 0.000 0.286 56 G HA3 0.657 4.617 3.960 0.000 0.000 0.286 56 G C -1.735 173.158 174.900 -0.012 0.000 1.364 56 G CA -0.692 44.398 45.100 -0.017 0.000 0.938 56 G HN 0.516 nan 8.290 nan 0.000 0.490 57 D N -0.260 120.124 120.400 -0.027 0.000 2.217 57 D HA 0.439 5.079 4.640 0.000 0.000 0.243 57 D C 1.020 177.323 176.300 0.006 0.000 1.054 57 D CA -0.254 53.747 54.000 0.001 0.000 0.838 57 D CB 1.455 42.262 40.800 0.013 0.000 1.162 57 D HN 0.634 nan 8.370 nan 0.000 0.472 58 C N 0.672 119.999 119.300 0.046 0.000 2.705 58 C HA 0.645 5.105 4.460 0.000 0.000 0.311 58 C C 0.681 175.742 174.990 0.118 0.000 1.576 58 C CA -0.684 58.388 59.018 0.089 0.000 2.161 58 C CB -0.028 27.775 27.740 0.105 0.000 2.032 58 C HN 0.320 nan 8.230 nan 0.000 0.616 59 V N 0.798 120.805 119.914 0.156 0.000 2.743 59 V HA 0.491 4.611 4.120 0.000 0.000 0.301 59 V C 0.125 176.185 176.094 -0.057 0.000 1.057 59 V CA -0.236 62.142 62.300 0.129 0.000 1.006 59 V CB 1.471 33.403 31.823 0.182 0.000 1.024 59 V HN 0.776 nan 8.190 nan 0.000 0.473 60 V N 5.896 125.696 119.914 -0.190 0.000 2.417 60 V HA 0.378 4.498 4.120 0.000 0.000 0.291 60 V C -2.250 173.455 176.094 -0.649 0.000 1.024 60 V CA -1.839 60.131 62.300 -0.549 0.000 0.861 60 V CB 1.987 33.286 31.823 -0.874 0.000 0.985 60 V HN 0.784 nan 8.190 nan 0.000 0.436 61 P HA 0.097 nan 4.420 nan 0.000 0.271 61 P C 0.140 176.945 177.300 -0.825 0.000 1.220 61 P CA -0.122 62.217 63.100 -1.269 0.000 0.768 61 P CB 0.681 31.177 31.700 -2.005 0.000 0.848 62 S N 3.075 118.364 115.700 -0.685 0.000 4.053 62 S HA 0.188 4.659 4.470 0.000 0.000 0.184 62 S C 0.018 174.488 174.600 -0.217 0.000 1.324 62 S CA -0.302 57.724 58.200 -0.291 0.000 0.956 62 S CB -1.436 61.702 63.200 -0.104 0.000 1.503 62 S HN 0.177 nan 8.310 nan 0.000 0.440 63 F N 0.444 120.387 119.950 -0.011 0.000 2.497 63 F HA 0.476 5.003 4.527 0.000 0.000 0.331 63 F C 1.884 177.804 175.800 0.200 0.000 1.060 63 F CA -1.824 56.216 58.000 0.066 0.000 0.989 63 F CB 0.326 39.343 39.000 0.029 0.000 1.245 63 F HN 0.097 nan 8.300 nan 0.000 0.486 64 T N 0.557 115.415 114.554 0.508 0.000 2.622 64 T HA -0.186 4.165 4.350 0.000 0.000 0.266 64 T C 1.754 176.619 174.700 0.275 0.000 1.047 64 T CA 1.908 64.260 62.100 0.420 0.000 1.159 64 T CB -0.183 68.926 68.868 0.402 0.000 0.863 64 T HN 0.416 nan 8.240 nan 0.000 0.422 65 N N 1.281 120.117 118.700 0.228 0.000 2.025 65 N HA -0.065 4.675 4.740 0.000 0.000 0.194 65 N C -0.946 174.635 175.510 0.119 0.000 1.044 65 N CA 1.407 54.545 53.050 0.147 0.000 0.851 65 N CB -1.597 36.959 38.487 0.115 0.000 1.036 65 N HN 0.313 nan 8.380 nan 0.000 0.422 66 P HA -0.104 nan 4.420 nan 0.000 0.216 66 P C 0.988 178.378 177.300 0.150 0.000 1.153 66 P CA 1.337 64.539 63.100 0.171 0.000 0.858 66 P CB -0.032 31.763 31.700 0.158 0.000 0.789 67 N N -0.893 117.910 118.700 0.171 0.000 2.058 67 N HA -0.123 4.617 4.740 0.000 0.000 0.191 67 N C 1.667 177.263 175.510 0.143 0.000 1.037 67 N CA 1.026 54.186 53.050 0.184 0.000 0.848 67 N CB -0.778 37.839 38.487 0.218 0.000 1.021 67 N HN 0.191 nan 8.380 nan 0.000 0.422 68 N N 1.168 119.943 118.700 0.125 0.000 2.104 68 N HA -0.108 4.632 4.740 0.000 0.000 0.190 68 N C 1.760 177.246 175.510 -0.041 0.000 1.024 68 N CA 0.672 53.786 53.050 0.107 0.000 0.853 68 N CB -0.083 38.486 38.487 0.135 0.000 1.008 68 N HN 0.150 nan 8.380 nan 0.000 0.424 69 L N 1.220 122.358 121.223 -0.141 0.000 2.017 69 L HA -0.071 4.270 4.340 0.000 0.000 0.208 69 L C 2.392 179.016 176.870 -0.410 0.000 1.073 69 L CA 1.267 55.880 54.840 -0.379 0.000 0.745 69 L CB -1.451 40.234 42.059 -0.623 0.000 0.894 69 L HN 0.074 nan 8.230 nan 0.000 0.432 70 S N 0.040 115.600 115.700 -0.233 0.000 2.374 70 S HA -0.182 4.288 4.470 0.000 0.000 0.227 70 S C 2.016 176.644 174.600 0.046 0.000 1.037 70 S CA 1.269 59.455 58.200 -0.023 0.000 1.024 70 S CB -0.232 63.011 63.200 0.072 0.000 0.861 70 S HN 0.308 nan 8.310 nan 0.000 0.456 71 I N 1.340 121.966 120.570 0.093 0.000 2.226 71 I HA -0.162 4.008 4.170 0.000 0.000 0.245 71 I C 2.290 178.391 176.117 -0.026 0.000 1.100 71 I CA 1.189 62.564 61.300 0.125 0.000 1.374 71 I CB -0.383 37.713 38.000 0.160 0.000 1.057 71 I HN 0.284 nan 8.210 nan 0.000 0.413 72 V N -2.243 117.551 119.914 -0.201 0.000 3.129 72 V HA -0.056 4.064 4.120 0.000 0.000 0.259 72 V C 2.072 178.046 176.094 -0.200 0.000 1.116 72 V CA 1.662 63.787 62.300 -0.291 0.000 1.127 72 V CB -1.099 30.461 31.823 -0.437 0.000 0.742 72 V HN 0.566 nan 8.190 nan 0.000 0.474 73 T N -3.537 110.938 114.554 -0.132 0.000 3.037 73 T HA 0.378 4.728 4.350 0.000 0.000 0.251 73 T C 1.784 176.482 174.700 -0.004 0.000 1.079 73 T CA 0.848 62.904 62.100 -0.072 0.000 1.067 73 T CB 0.220 69.075 68.868 -0.021 0.000 0.948 73 T HN 1.553 nan 8.240 nan 0.000 0.496 74 G N 1.222 110.047 108.800 0.042 0.000 2.153 74 G HA2 0.094 4.054 3.960 0.000 0.000 0.252 74 G HA3 0.094 4.054 3.960 0.000 0.000 0.252 74 G C 0.175 175.139 174.900 0.106 0.000 0.994 74 G CA 0.005 45.222 45.100 0.195 0.000 0.698 74 G HN 1.318 nan 8.290 nan 0.000 0.521 75 A N -0.741 121.976 122.820 -0.172 0.000 2.569 75 A HA 0.992 5.312 4.320 0.000 0.000 0.290 75 A C -2.747 174.420 177.584 -0.695 0.000 1.136 75 A CA -1.147 50.649 52.037 -0.402 0.000 0.710 75 A CB 2.003 20.934 19.000 -0.114 0.000 1.303 75 A HN 0.102 nan 8.150 nan 0.000 0.413 76 P HA 0.305 nan 4.420 nan 0.000 0.277 76 P C -2.184 174.722 177.300 -0.657 0.000 1.271 76 P CA -1.290 61.491 63.100 -0.533 0.000 0.795 76 P CB 0.051 31.596 31.700 -0.258 0.000 1.101 77 P HA -0.126 nan 4.420 nan 0.000 0.220 77 P C 1.553 178.549 177.300 -0.506 0.000 1.148 77 P CA 1.567 64.158 63.100 -0.849 0.000 0.803 77 P CB -0.526 31.007 31.700 -0.277 0.000 0.782 78 S N -1.625 113.899 115.700 -0.294 0.000 2.442 78 S HA -0.083 4.387 4.470 0.000 0.000 0.236 78 S C 1.819 176.314 174.600 -0.176 0.000 1.007 78 S CA 1.103 59.203 58.200 -0.167 0.000 0.965 78 S CB -1.514 61.633 63.200 -0.088 0.000 0.773 78 S HN -0.018 nan 8.310 nan 0.000 0.504 79 V N 2.751 122.507 119.914 -0.263 0.000 2.326 79 V HA -0.026 4.094 4.120 0.000 0.000 0.238 79 V C 2.507 178.526 176.094 -0.124 0.000 1.038 79 V CA 1.697 63.896 62.300 -0.168 0.000 1.032 79 V CB -1.034 30.715 31.823 -0.123 0.000 0.675 79 V HN 0.801 nan 8.190 nan 0.000 0.467 80 H N 0.327 119.358 119.070 -0.064 0.000 2.529 80 H HA 0.296 4.852 4.556 0.000 0.000 0.277 80 H C 1.602 176.904 175.328 -0.043 0.000 0.999 80 H CA 0.929 56.947 56.048 -0.049 0.000 1.256 80 H CB -0.406 29.320 29.762 -0.060 0.000 1.402 80 H HN 0.467 nan 8.280 nan 0.000 0.566 81 G N 0.503 109.240 108.800 -0.104 0.000 2.225 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 81 G C 0.010 174.910 174.900 -0.000 0.000 0.988 81 G CA 0.183 45.260 45.100 -0.039 0.000 0.625 81 G HN 0.328 nan 8.290 nan 0.000 0.527 82 I N 2.382 123.092 120.570 0.234 0.000 2.269 82 I HA 0.297 4.467 4.170 0.000 0.000 0.293 82 I C 1.666 177.859 176.117 0.127 0.000 1.106 82 I CA -0.584 60.794 61.300 0.130 0.000 1.248 82 I CB -0.067 38.011 38.000 0.131 0.000 1.444 82 I HN 0.494 nan 8.210 nan 0.000 0.497 83 C N 2.847 122.151 119.300 0.008 0.000 2.884 83 C HA 0.779 5.239 4.460 0.000 0.000 0.287 83 C C 0.801 175.851 174.990 0.101 0.000 1.310 83 C CA -0.081 58.961 59.018 0.039 0.000 1.725 83 C CB -0.715 27.030 27.740 0.010 0.000 2.060 83 C HN 0.832 nan 8.230 nan 0.000 0.618 84 G N 0.742 109.610 108.800 0.114 0.000 2.323 84 G HA2 0.204 4.164 3.960 0.000 0.000 0.291 84 G HA3 0.204 4.164 3.960 0.000 0.000 0.291 84 G C -0.509 174.466 174.900 0.126 0.000 1.278 84 G CA -0.216 44.995 45.100 0.186 0.000 0.860 84 G HN -0.047 nan 8.290 nan 0.000 0.504 85 N N -0.969 117.811 118.700 0.133 0.000 2.356 85 N HA 0.271 5.011 4.740 0.000 0.000 0.178 85 N C -0.423 175.255 175.510 0.280 0.000 1.075 85 N CA 0.549 53.682 53.050 0.138 0.000 0.889 85 N CB 0.944 39.467 38.487 0.060 0.000 0.999 85 N HN 0.381 nan 8.380 nan 0.000 0.464 86 F N 0.969 120.986 119.950 0.112 0.000 2.628 86 F HA 0.516 5.044 4.527 0.000 0.000 0.309 86 F C -1.825 174.170 175.800 0.326 0.000 1.108 86 F CA -1.359 56.746 58.000 0.175 0.000 0.971 86 F CB 0.957 40.009 39.000 0.086 0.000 1.279 86 F HN -0.084 nan 8.300 nan 0.000 0.441 87 F N 3.689 123.329 119.950 -0.517 0.000 2.741 87 F HA 0.596 5.123 4.527 0.000 0.000 0.313 87 F C -2.211 173.362 175.800 -0.377 0.000 1.153 87 F CA -1.636 56.163 58.000 -0.334 0.000 0.931 87 F CB 1.243 40.171 39.000 -0.120 0.000 1.335 87 F HN 0.529 nan 8.300 nan 0.000 0.460 88 F N 2.620 122.308 119.950 -0.437 0.000 2.421 88 F HA 0.369 4.896 4.527 0.000 0.000 0.358 88 F C -0.360 175.055 175.800 -0.642 0.000 1.115 88 F CA -0.224 57.383 58.000 -0.655 0.000 1.160 88 F CB 0.455 38.951 39.000 -0.841 0.000 1.123 88 F HN 0.545 nan 8.300 nan 0.000 0.508 89 D N 5.591 124.974 120.400 -1.695 0.000 2.396 89 D HA 0.203 4.843 4.640 0.000 0.000 0.225 89 D C 1.067 176.643 176.300 -1.207 0.000 1.121 89 D CA 0.395 53.656 54.000 -1.231 0.000 0.853 89 D CB 1.800 42.061 40.800 -0.898 0.000 1.043 89 D HN 0.841 nan 8.370 nan 0.000 0.500 90 Q N 2.752 122.019 119.800 -0.888 0.000 2.096 90 Q HA -0.197 4.144 4.340 0.000 0.000 0.204 90 Q C 2.046 177.908 176.000 -0.229 0.000 0.982 90 Q CA 2.440 57.975 55.803 -0.445 0.000 0.850 90 Q CB -1.442 27.243 28.738 -0.088 0.000 0.901 90 Q HN 0.722 nan 8.270 nan 0.000 0.422 91 E N 0.583 120.684 120.200 -0.166 0.000 2.171 91 E HA -0.178 4.172 4.350 0.000 0.000 0.197 91 E C 2.009 178.551 176.600 -0.097 0.000 0.997 91 E CA 2.153 58.505 56.400 -0.079 0.000 0.810 91 E CB -1.041 28.647 29.700 -0.020 0.000 0.738 91 E HN 0.880 nan 8.360 nan 0.000 0.467 92 T N -2.599 111.846 114.554 -0.181 0.000 3.001 92 T HA 0.249 4.600 4.350 0.000 0.000 0.251 92 T C 0.916 175.517 174.700 -0.166 0.000 1.040 92 T CA 0.457 62.463 62.100 -0.158 0.000 0.985 92 T CB 0.546 69.309 68.868 -0.175 0.000 1.011 92 T HN 0.261 nan 8.240 nan 0.000 0.509 93 Q N 0.052 119.704 119.800 -0.247 0.000 2.393 93 Q HA -0.170 4.170 4.340 0.000 0.000 0.235 93 Q C 0.143 176.180 176.000 0.062 0.000 0.823 93 Q CA 1.753 57.519 55.803 -0.062 0.000 1.284 93 Q CB -2.060 26.703 28.738 0.042 0.000 1.669 93 Q HN 0.931 nan 8.270 nan 0.000 0.597 94 E N -0.241 119.840 120.200 -0.199 0.000 2.359 94 E HA 0.587 4.937 4.350 0.000 0.000 0.266 94 E C -0.786 175.655 176.600 -0.265 0.000 0.920 94 E CA -0.329 56.009 56.400 -0.102 0.000 0.788 94 E CB 0.676 30.322 29.700 -0.090 0.000 1.279 94 E HN 0.326 nan 8.360 nan 0.000 0.438 95 E N 0.574 120.688 120.200 -0.142 0.000 1.893 95 E HA 0.351 4.701 4.350 0.000 0.000 0.269 95 E C -0.397 176.027 176.600 -0.293 0.000 1.129 95 E CA -0.191 56.017 56.400 -0.321 0.000 0.904 95 E CB 1.084 30.698 29.700 -0.143 0.000 1.077 95 E HN 0.330 nan 8.360 nan 0.000 0.407 96 V N 3.978 123.588 119.914 -0.508 0.000 3.109 96 V HA 0.355 4.476 4.120 0.000 0.000 0.317 96 V C -0.140 175.900 176.094 -0.090 0.000 1.074 96 V CA -0.639 61.504 62.300 -0.262 0.000 1.033 96 V CB 1.464 33.097 31.823 -0.316 0.000 1.111 96 V HN 0.544 nan 8.190 nan 0.000 0.458 97 L N 3.863 125.163 121.223 0.128 0.000 2.325 97 L HA 0.469 4.809 4.340 0.000 0.000 0.279 97 L C 0.117 177.078 176.870 0.150 0.000 1.054 97 L CA -0.200 54.777 54.840 0.228 0.000 0.804 97 L CB 1.534 43.722 42.059 0.215 0.000 1.200 97 L HN 0.566 nan 8.230 nan 0.000 0.436 98 M N 4.171 123.836 119.600 0.109 0.000 3.266 98 M HA 0.137 4.617 4.480 0.000 0.000 0.260 98 M C -0.160 176.232 176.300 0.153 0.000 1.319 98 M CA -0.188 55.085 55.300 -0.045 0.000 1.412 98 M CB -0.223 32.285 32.600 -0.153 0.000 1.113 98 M HN 0.579 nan 8.290 nan 0.000 0.588 99 N N -1.410 117.441 118.700 0.250 0.000 2.171 99 N HA 0.097 4.838 4.740 0.000 0.000 0.212 99 N C -0.477 175.127 175.510 0.157 0.000 1.184 99 N CA -0.285 52.865 53.050 0.168 0.000 0.888 99 N CB 0.349 38.914 38.487 0.130 0.000 1.038 99 N HN 0.210 nan 8.380 nan 0.000 0.517 100 D N 0.183 120.742 120.400 0.265 0.000 2.232 100 D HA 0.534 5.174 4.640 0.000 0.000 0.242 100 D C 0.858 177.140 176.300 -0.029 0.000 1.093 100 D CA -0.397 53.647 54.000 0.074 0.000 0.845 100 D CB 1.734 42.495 40.800 -0.066 0.000 1.124 100 D HN 0.178 nan 8.370 nan 0.000 0.467 101 A N 4.534 127.253 122.820 -0.169 0.000 2.131 101 A HA -0.199 4.121 4.320 0.000 0.000 0.220 101 A C 1.862 179.192 177.584 -0.422 0.000 1.158 101 A CA 1.435 53.236 52.037 -0.393 0.000 0.665 101 A CB -0.562 18.037 19.000 -0.668 0.000 0.795 101 A HN 0.674 nan 8.150 nan 0.000 0.460 102 K N -1.192 118.999 120.400 -0.348 0.000 2.360 102 K HA -0.145 4.175 4.320 0.000 0.000 0.201 102 K C 0.984 177.380 176.600 -0.340 0.000 1.046 102 K CA 1.439 57.515 56.287 -0.352 0.000 0.945 102 K CB -0.364 31.893 32.500 -0.406 0.000 0.750 102 K HN 0.606 nan 8.250 nan 0.000 0.464 103 Y N 0.966 121.215 120.300 -0.084 0.000 2.482 103 Y HA 0.189 4.740 4.550 0.000 0.000 0.270 103 Y C 0.658 176.512 175.900 -0.076 0.000 1.152 103 Y CA -0.617 57.441 58.100 -0.070 0.000 1.292 103 Y CB 0.443 38.861 38.460 -0.070 0.000 1.070 103 Y HN -0.097 nan 8.280 nan 0.000 0.528 104 L N 1.422 122.650 121.223 0.007 0.000 2.360 104 L HA 0.111 4.451 4.340 0.000 0.000 0.276 104 L C 0.883 177.782 176.870 0.048 0.000 1.121 104 L CA 0.444 55.293 54.840 0.015 0.000 0.845 104 L CB 0.941 42.965 42.059 -0.059 0.000 1.143 104 L HN 0.219 nan 8.230 nan 0.000 0.452 105 R N 2.439 122.982 120.500 0.071 0.000 2.362 105 R HA 0.366 4.706 4.340 0.000 0.000 0.227 105 R C -0.134 176.203 176.300 0.062 0.000 0.905 105 R CA -0.081 56.053 56.100 0.056 0.000 1.067 105 R CB 0.742 31.062 30.300 0.033 0.000 1.078 105 R HN 0.674 nan 8.270 nan 0.000 0.516 106 A N 1.301 124.173 122.820 0.085 0.000 2.566 106 A HA 0.633 4.953 4.320 0.000 0.000 0.292 106 A C -2.705 174.920 177.584 0.068 0.000 1.112 106 A CA -1.595 50.483 52.037 0.068 0.000 0.707 106 A CB 1.384 20.425 19.000 0.068 0.000 1.302 106 A HN -0.137 nan 8.150 nan 0.000 0.409 107 P HA 0.429 nan 4.420 nan 0.000 0.279 107 P C -0.117 177.168 177.300 -0.025 0.000 1.252 107 P CA 0.016 63.115 63.100 -0.000 0.000 0.811 107 P CB 1.014 32.698 31.700 -0.026 0.000 1.035 108 T N -1.967 112.552 114.554 -0.059 0.000 2.934 108 T HA 0.385 4.735 4.350 0.000 0.000 0.283 108 T C 1.504 176.110 174.700 -0.156 0.000 1.005 108 T CA -0.745 61.291 62.100 -0.107 0.000 1.041 108 T CB 0.354 69.151 68.868 -0.118 0.000 1.042 108 T HN 0.216 nan 8.240 nan 0.000 0.505 109 I N 0.810 121.243 120.570 -0.228 0.000 2.394 109 I HA -0.106 4.064 4.170 0.000 0.000 0.251 109 I C 1.953 177.859 176.117 -0.351 0.000 1.136 109 I CA 0.680 61.775 61.300 -0.343 0.000 1.425 109 I CB -0.455 37.223 38.000 -0.538 0.000 1.079 109 I HN 0.484 nan 8.210 nan 0.000 0.425 110 L N 0.969 122.010 121.223 -0.304 0.000 1.989 110 L HA -0.198 4.142 4.340 0.000 0.000 0.211 110 L C 2.791 179.563 176.870 -0.163 0.000 1.071 110 L CA 2.257 56.950 54.840 -0.243 0.000 0.749 110 L CB -1.510 40.460 42.059 -0.147 0.000 0.890 110 L HN 0.223 nan 8.230 nan 0.000 0.431 111 A N -1.052 121.687 122.820 -0.135 0.000 1.883 111 A HA -0.195 4.125 4.320 0.000 0.000 0.217 111 A C 2.199 179.720 177.584 -0.106 0.000 1.186 111 A CA 1.517 53.489 52.037 -0.109 0.000 0.624 111 A CB -0.463 18.466 19.000 -0.117 0.000 0.822 111 A HN 0.399 nan 8.150 nan 0.000 0.444 112 E N -0.136 119.991 120.200 -0.121 0.000 2.070 112 E HA -0.223 4.127 4.350 0.000 0.000 0.197 112 E C 2.091 178.629 176.600 -0.102 0.000 1.004 112 E CA 1.664 58.002 56.400 -0.104 0.000 0.805 112 E CB -0.504 29.131 29.700 -0.108 0.000 0.744 112 E HN 0.755 nan 8.360 nan 0.000 0.451 113 M N -0.074 119.437 119.600 -0.149 0.000 2.159 113 M HA -0.106 4.374 4.480 0.000 0.000 0.263 113 M C 2.384 178.641 176.300 -0.071 0.000 1.063 113 M CA 1.498 56.719 55.300 -0.131 0.000 1.110 113 M CB -0.336 32.132 32.600 -0.220 0.000 1.374 113 M HN 0.048 nan 8.290 nan 0.000 0.411 114 A N 1.271 124.050 122.820 -0.068 0.000 1.902 114 A HA -0.170 4.150 4.320 0.000 0.000 0.217 114 A C 2.155 179.720 177.584 -0.031 0.000 1.181 114 A CA 1.613 53.629 52.037 -0.035 0.000 0.623 114 A CB -0.532 18.448 19.000 -0.034 0.000 0.818 114 A HN 0.474 nan 8.150 nan 0.000 0.443 115 K N 0.024 120.400 120.400 -0.041 0.000 2.097 115 K HA -0.049 4.271 4.320 0.000 0.000 0.206 115 K C 1.816 178.403 176.600 -0.022 0.000 1.049 115 K CA 1.187 57.455 56.287 -0.033 0.000 0.933 115 K CB -0.445 32.031 32.500 -0.039 0.000 0.717 115 K HN 0.391 nan 8.250 nan 0.000 0.442 116 A N 1.018 123.824 122.820 -0.023 0.000 2.258 116 A HA 0.193 4.513 4.320 0.000 0.000 0.206 116 A C 1.424 179.005 177.584 -0.005 0.000 1.222 116 A CA 0.853 52.882 52.037 -0.013 0.000 0.822 116 A CB -0.739 18.253 19.000 -0.012 0.000 0.804 116 A HN 0.510 nan 8.150 nan 0.000 0.483 117 G N -1.792 107.005 108.800 -0.005 0.000 2.176 117 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 117 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 117 G C 0.153 175.059 174.900 0.010 0.000 0.979 117 G CA 0.239 45.340 45.100 0.003 0.000 0.641 117 G HN 0.573 nan 8.290 nan 0.000 0.530 118 Q N -0.599 119.207 119.800 0.009 0.000 2.354 118 Q HA 0.488 4.828 4.340 0.000 0.000 0.244 118 Q C -0.085 175.935 176.000 0.033 0.000 0.969 118 Q CA -0.517 55.301 55.803 0.025 0.000 0.885 118 Q CB 1.685 30.437 28.738 0.023 0.000 1.241 118 Q HN 0.363 nan 8.270 nan 0.000 0.461 119 L N 3.173 124.426 121.223 0.050 0.000 2.282 119 L HA 0.237 4.577 4.340 0.000 0.000 0.287 119 L C -1.117 175.803 176.870 0.084 0.000 1.075 119 L CA -0.093 54.781 54.840 0.057 0.000 0.839 119 L CB 0.717 42.807 42.059 0.051 0.000 1.219 119 L HN 0.257 nan 8.230 nan 0.000 0.434 120 V N 5.069 125.034 119.914 0.085 0.000 2.435 120 V HA 0.814 4.934 4.120 0.000 0.000 0.290 120 V C 0.315 176.476 176.094 0.112 0.000 1.030 120 V CA -0.338 62.038 62.300 0.128 0.000 0.881 120 V CB 1.265 33.145 31.823 0.095 0.000 0.983 120 V HN 0.897 nan 8.190 nan 0.000 0.445 121 A N 4.744 127.633 122.820 0.116 0.000 2.342 121 A HA 0.892 5.213 4.320 0.000 0.000 0.323 121 A C -1.013 176.603 177.584 0.054 0.000 1.125 121 A CA -0.555 51.525 52.037 0.073 0.000 0.785 121 A CB 1.762 20.790 19.000 0.046 0.000 1.221 121 A HN 0.667 nan 8.150 nan 0.000 0.463 122 V N 2.831 122.749 119.914 0.007 0.000 2.482 122 V HA 0.478 4.598 4.120 0.000 0.000 0.295 122 V C -0.785 175.172 176.094 -0.228 0.000 1.026 122 V CA -0.449 61.842 62.300 -0.015 0.000 0.856 122 V CB 1.522 33.382 31.823 0.061 0.000 1.001 122 V HN 0.684 nan 8.190 nan 0.000 0.424 123 V N 3.936 123.670 119.914 -0.301 0.000 2.483 123 V HA 0.721 4.841 4.120 0.000 0.000 0.297 123 V C 0.155 176.057 176.094 -0.320 0.000 1.027 123 V CA -0.383 61.609 62.300 -0.514 0.000 0.855 123 V CB 1.992 33.461 31.823 -0.590 0.000 0.995 123 V HN 0.975 nan 8.190 nan 0.000 0.424 124 T N 1.494 115.900 114.554 -0.248 0.000 2.908 124 T HA 0.754 5.104 4.350 0.000 0.000 0.290 124 T C 0.937 175.570 174.700 -0.112 0.000 1.034 124 T CA 0.096 62.111 62.100 -0.142 0.000 1.010 124 T CB 2.265 71.103 68.868 -0.049 0.000 1.068 124 T HN 0.686 nan 8.240 nan 0.000 0.481 125 A N 1.949 124.717 122.820 -0.087 0.000 1.854 125 A HA 0.192 4.512 4.320 0.000 0.000 0.214 125 A C 1.112 178.658 177.584 -0.063 0.000 1.192 125 A CA 0.825 52.825 52.037 -0.062 0.000 0.611 125 A CB -0.454 18.526 19.000 -0.032 0.000 0.832 125 A HN 0.797 nan 8.150 nan 0.000 0.442 126 K N -0.380 119.994 120.400 -0.043 0.000 2.118 126 K HA 0.235 4.556 4.320 0.000 0.000 0.267 126 K C -0.151 176.435 176.600 -0.023 0.000 0.991 126 K CA -0.066 56.191 56.287 -0.049 0.000 0.916 126 K CB 1.356 33.832 32.500 -0.041 0.000 1.041 126 K HN 0.211 nan 8.250 nan 0.000 0.455 127 D N 1.910 122.295 120.400 -0.024 0.000 2.183 127 D HA -0.095 4.545 4.640 0.000 0.000 0.203 127 D C 1.005 177.317 176.300 0.021 0.000 0.969 127 D CA 1.479 55.484 54.000 0.009 0.000 0.842 127 D CB 0.431 41.236 40.800 0.008 0.000 0.957 127 D HN 0.394 nan 8.370 nan 0.000 0.484 128 K N 0.106 120.513 120.400 0.011 0.000 2.034 128 K HA -0.176 4.144 4.320 0.000 0.000 0.214 128 K C 2.175 178.797 176.600 0.037 0.000 1.051 128 K CA 0.891 57.193 56.287 0.025 0.000 0.931 128 K CB -0.316 32.197 32.500 0.021 0.000 0.715 128 K HN 0.212 nan 8.250 nan 0.000 0.446 129 L N 1.150 122.396 121.223 0.039 0.000 2.017 129 L HA -0.210 4.130 4.340 0.000 0.000 0.208 129 L C 2.811 179.708 176.870 0.046 0.000 1.073 129 L CA 1.342 56.212 54.840 0.049 0.000 0.745 129 L CB -0.361 41.734 42.059 0.059 0.000 0.894 129 L HN 0.296 nan 8.230 nan 0.000 0.432 130 R N 0.328 120.854 120.500 0.043 0.000 2.119 130 R HA -0.274 4.066 4.340 0.000 0.000 0.246 130 R C 1.775 178.105 176.300 0.051 0.000 1.146 130 R CA 2.486 58.616 56.100 0.049 0.000 0.962 130 R CB -0.417 29.920 30.300 0.062 0.000 0.863 130 R HN 0.486 nan 8.270 nan 0.000 0.442 131 N N -0.123 118.605 118.700 0.046 0.000 2.120 131 N HA -0.110 4.630 4.740 0.000 0.000 0.188 131 N C 1.842 177.369 175.510 0.029 0.000 1.024 131 N CA 1.309 54.382 53.050 0.038 0.000 0.852 131 N CB -0.008 38.499 38.487 0.032 0.000 1.003 131 N HN 0.183 nan 8.380 nan 0.000 0.424 132 L N 0.313 121.549 121.223 0.021 0.000 2.044 132 L HA -0.087 4.253 4.340 0.000 0.000 0.205 132 L C 1.925 178.802 176.870 0.012 0.000 1.075 132 L CA 0.840 55.680 54.840 -0.000 0.000 0.747 132 L CB -0.368 41.691 42.059 0.000 0.000 0.903 132 L HN 0.248 nan 8.230 nan 0.000 0.435 133 L N -0.575 120.655 121.223 0.012 0.000 2.201 133 L HA -0.097 4.243 4.340 0.000 0.000 0.212 133 L C 2.285 179.166 176.870 0.018 0.000 1.105 133 L CA 1.107 55.944 54.840 -0.004 0.000 0.775 133 L CB -0.909 41.157 42.059 0.011 0.000 0.913 133 L HN 0.323 nan 8.230 nan 0.000 0.440 134 G N -2.313 106.515 108.800 0.046 0.000 2.985 134 G HA2 -0.145 3.815 3.960 0.000 0.000 0.209 134 G HA3 -0.145 3.815 3.960 0.000 0.000 0.209 134 G C 0.336 175.281 174.900 0.075 0.000 1.165 134 G CA -0.299 44.830 45.100 0.048 0.000 0.776 134 G HN 0.272 nan 8.290 nan 0.000 0.541 135 H N 0.847 119.898 119.070 -0.031 0.000 3.157 135 H HA 0.071 4.627 4.556 0.000 0.000 0.299 135 H C 1.198 176.504 175.328 -0.038 0.000 0.961 135 H CA 0.630 56.658 56.048 -0.033 0.000 1.428 135 H CB -0.007 29.734 29.762 -0.035 0.000 1.459 135 H HN 0.439 nan 8.280 nan 0.000 0.566 136 Q N 0.555 120.174 119.800 -0.301 0.000 2.406 136 Q HA -0.270 4.070 4.340 0.000 0.000 0.236 136 Q C -0.314 175.606 176.000 -0.133 0.000 0.799 136 Q CA 0.727 56.370 55.803 -0.267 0.000 1.286 136 Q CB -1.386 27.135 28.738 -0.362 0.000 1.615 136 Q HN 0.477 nan 8.270 nan 0.000 0.621 137 L N 1.323 122.499 121.223 -0.079 0.000 2.319 137 L HA 0.269 4.609 4.340 0.000 0.000 0.280 137 L C -0.259 176.593 176.870 -0.030 0.000 1.099 137 L CA 0.609 55.421 54.840 -0.047 0.000 0.828 137 L CB 0.823 42.870 42.059 -0.021 0.000 1.150 137 L HN -0.058 nan 8.230 nan 0.000 0.442 138 K N 4.598 124.982 120.400 -0.026 0.000 2.389 138 K HA 0.738 5.058 4.320 0.000 0.000 0.261 138 K C -0.112 176.492 176.600 0.007 0.000 1.014 138 K CA 0.055 56.335 56.287 -0.012 0.000 0.920 138 K CB 1.205 33.695 32.500 -0.017 0.000 1.149 138 K HN 0.931 nan 8.250 nan 0.000 0.444 139 G N 2.415 111.230 108.800 0.024 0.000 2.512 139 G HA2 0.132 4.092 3.960 0.000 0.000 0.181 139 G HA3 0.132 4.092 3.960 0.000 0.000 0.181 139 G C -1.400 173.546 174.900 0.078 0.000 1.173 139 G CA -0.914 44.215 45.100 0.047 0.000 0.988 139 G HN 0.355 nan 8.290 nan 0.000 0.485 140 I N 0.782 121.416 120.570 0.106 0.000 2.315 140 I HA 0.559 4.729 4.170 0.000 0.000 0.291 140 I C -0.438 175.787 176.117 0.180 0.000 1.006 140 I CA -0.497 60.908 61.300 0.175 0.000 1.265 140 I CB 1.250 39.363 38.000 0.189 0.000 1.387 140 I HN 0.510 nan 8.210 nan 0.000 0.475 141 C N 8.622 128.086 119.300 0.273 0.000 2.832 141 C HA 0.724 5.184 4.460 0.000 0.000 0.383 141 C C -1.015 174.221 174.990 0.410 0.000 1.046 141 C CA -0.510 58.630 59.018 0.203 0.000 1.242 141 C CB 0.327 28.133 27.740 0.110 0.000 1.693 141 C HN 0.781 nan 8.230 nan 0.000 0.497 142 F N 3.273 123.316 119.950 0.155 0.000 2.807 142 F HA 0.781 5.308 4.527 0.000 0.000 0.316 142 F C -0.625 175.222 175.800 0.079 0.000 1.162 142 F CA -0.328 57.776 58.000 0.173 0.000 0.910 142 F CB 0.538 39.617 39.000 0.132 0.000 1.314 142 F HN 0.580 nan 8.300 nan 0.000 0.454 143 S N 0.631 116.467 115.700 0.226 0.000 2.681 143 S HA 0.790 5.260 4.470 0.000 0.000 0.299 143 S C 0.499 175.171 174.600 0.119 0.000 1.113 143 S CA -0.284 57.954 58.200 0.064 0.000 1.013 143 S CB 1.517 64.732 63.200 0.026 0.000 1.076 143 S HN 1.489 nan 8.310 nan 0.000 0.534 144 A N 0.246 123.057 122.820 -0.015 0.000 2.016 144 A HA 0.046 4.366 4.320 0.000 0.000 0.217 144 A C 1.980 179.359 177.584 -0.341 0.000 1.162 144 A CA 1.228 53.133 52.037 -0.219 0.000 0.662 144 A CB -1.012 17.896 19.000 -0.153 0.000 0.812 144 A HN 0.995 nan 8.150 nan 0.000 0.450 145 E N 0.341 120.428 120.200 -0.189 0.000 2.097 145 E HA -0.187 4.164 4.350 0.000 0.000 0.196 145 E C 0.621 177.122 176.600 -0.163 0.000 1.000 145 E CA 1.256 57.550 56.400 -0.178 0.000 0.804 145 E CB -0.014 29.610 29.700 -0.127 0.000 0.740 145 E HN 0.484 nan 8.360 nan 0.000 0.454 146 K N -0.669 119.663 120.400 -0.114 0.000 2.726 146 K HA 0.270 4.590 4.320 0.000 0.000 0.209 146 K C 0.857 177.375 176.600 -0.138 0.000 1.082 146 K CA 0.285 56.510 56.287 -0.103 0.000 1.081 146 K CB 1.353 33.826 32.500 -0.045 0.000 0.830 146 K HN 0.052 nan 8.250 nan 0.000 0.470 147 A N 2.352 125.057 122.820 -0.191 0.000 1.986 147 A HA -0.225 4.095 4.320 0.000 0.000 0.220 147 A C 1.848 179.320 177.584 -0.186 0.000 1.171 147 A CA 2.064 53.984 52.037 -0.194 0.000 0.640 147 A CB -0.297 18.467 19.000 -0.394 0.000 0.811 147 A HN 0.515 nan 8.150 nan 0.000 0.451 148 D N -0.589 119.712 120.400 -0.166 0.000 2.312 148 D HA -0.154 4.486 4.640 0.000 0.000 0.211 148 D C 1.102 177.325 176.300 -0.130 0.000 0.964 148 D CA 1.015 54.941 54.000 -0.124 0.000 0.877 148 D CB -0.418 40.322 40.800 -0.099 0.000 0.924 148 D HN 0.662 nan 8.370 nan 0.000 0.515 149 Q N 0.901 120.602 119.800 -0.166 0.000 2.175 149 Q HA 0.199 4.539 4.340 0.000 0.000 0.225 149 Q C 0.173 176.005 176.000 -0.279 0.000 0.837 149 Q CA -0.346 55.362 55.803 -0.157 0.000 1.032 149 Q CB 1.496 30.178 28.738 -0.093 0.000 1.137 149 Q HN 0.251 nan 8.270 nan 0.000 0.483 150 V N -0.138 119.536 119.914 -0.399 0.000 2.686 150 V HA 0.437 4.557 4.120 0.000 0.000 0.295 150 V C -0.336 175.633 176.094 -0.207 0.000 1.055 150 V CA -0.724 61.226 62.300 -0.583 0.000 1.050 150 V CB 0.824 32.240 31.823 -0.679 0.000 0.984 150 V HN 0.424 nan 8.190 nan 0.000 0.482 151 N N 2.330 121.047 118.700 0.027 0.000 2.242 151 N HA 0.508 5.248 4.740 0.000 0.000 0.292 151 N C 0.148 175.742 175.510 0.139 0.000 1.125 151 N CA -0.975 52.130 53.050 0.093 0.000 0.783 151 N CB 1.978 40.526 38.487 0.102 0.000 1.558 151 N HN 0.471 nan 8.380 nan 0.000 0.472 152 L N 0.156 121.416 121.223 0.061 0.000 1.990 152 L HA -0.260 4.080 4.340 0.000 0.000 0.213 152 L C 2.587 179.490 176.870 0.055 0.000 1.072 152 L CA 2.173 57.044 54.840 0.052 0.000 0.755 152 L CB -0.524 41.551 42.059 0.027 0.000 0.889 152 L HN 0.863 nan 8.230 nan 0.000 0.432 153 E N 0.473 120.698 120.200 0.042 0.000 2.021 153 E HA -0.355 3.995 4.350 0.000 0.000 0.200 153 E C 1.955 178.549 176.600 -0.011 0.000 1.015 153 E CA 2.070 58.480 56.400 0.017 0.000 0.824 153 E CB -0.513 29.193 29.700 0.011 0.000 0.762 153 E HN 0.610 nan 8.360 nan 0.000 0.454 154 E N -0.131 120.055 120.200 -0.025 0.000 2.158 154 E HA -0.147 4.203 4.350 0.000 0.000 0.191 154 E C 1.304 177.637 176.600 -0.445 0.000 0.982 154 E CA 1.096 57.364 56.400 -0.220 0.000 0.823 154 E CB 0.095 29.649 29.700 -0.243 0.000 0.766 154 E HN 0.484 nan 8.360 nan 0.000 0.468 155 H N -2.017 117.076 119.070 0.039 0.000 2.827 155 H HA 0.352 4.908 4.556 0.000 0.000 0.269 155 H C 0.953 176.340 175.328 0.099 0.000 1.031 155 H CA 0.430 56.529 56.048 0.086 0.000 1.202 155 H CB 1.609 31.413 29.762 0.069 0.000 1.511 155 H HN 0.278 nan 8.280 nan 0.000 0.517 156 G N 0.506 109.393 108.800 0.144 0.000 2.162 156 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 156 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 156 G C 0.022 174.980 174.900 0.097 0.000 0.976 156 G CA 0.601 45.766 45.100 0.107 0.000 0.655 156 G HN 0.442 nan 8.290 nan 0.000 0.533 157 V N -0.332 119.627 119.914 0.076 0.000 3.232 157 V HA 0.867 4.987 4.120 0.000 0.000 0.303 157 V C -1.036 175.012 176.094 -0.077 0.000 1.311 157 V CA 0.149 62.443 62.300 -0.010 0.000 1.061 157 V CB 2.193 33.992 31.823 -0.039 0.000 1.085 157 V HN 1.043 nan 8.190 nan 0.000 0.447 158 E N 1.672 121.813 120.200 -0.097 0.000 2.407 158 E HA 0.483 4.833 4.350 0.000 0.000 0.279 158 E C -0.539 176.001 176.600 -0.101 0.000 1.012 158 E CA -0.718 55.619 56.400 -0.104 0.000 0.800 158 E CB 1.459 31.129 29.700 -0.050 0.000 1.276 158 E HN 0.603 nan 8.360 nan 0.000 0.452 159 N N 0.382 119.023 118.700 -0.098 0.000 2.725 159 N HA -0.208 4.532 4.740 0.000 0.000 0.251 159 N C 0.037 175.508 175.510 -0.064 0.000 1.031 159 N CA 0.684 53.694 53.050 -0.067 0.000 0.720 159 N CB -0.828 37.635 38.487 -0.039 0.000 0.930 159 N HN 0.657 nan 8.380 nan 0.000 0.543 160 I N -0.174 120.333 120.570 -0.105 0.000 2.439 160 I HA -0.054 4.116 4.170 0.000 0.000 0.251 160 I C 1.783 177.925 176.117 0.042 0.000 1.139 160 I CA 1.088 62.347 61.300 -0.069 0.000 1.438 160 I CB -0.003 37.885 38.000 -0.186 0.000 1.085 160 I HN 0.435 nan 8.210 nan 0.000 0.427 161 L N 0.158 121.434 121.223 0.087 0.000 2.012 161 L HA -0.231 4.109 4.340 0.000 0.000 0.210 161 L C 2.626 179.542 176.870 0.078 0.000 1.073 161 L CA 1.614 56.549 54.840 0.159 0.000 0.748 161 L CB -0.876 41.245 42.059 0.103 0.000 0.891 161 L HN 0.295 nan 8.230 nan 0.000 0.431 162 A N -0.173 122.665 122.820 0.031 0.000 1.930 162 A HA -0.178 4.142 4.320 0.000 0.000 0.217 162 A C 2.352 179.938 177.584 0.003 0.000 1.175 162 A CA 1.328 53.373 52.037 0.014 0.000 0.627 162 A CB -0.423 18.578 19.000 0.002 0.000 0.815 162 A HN 0.347 nan 8.150 nan 0.000 0.443 163 R N -0.757 119.739 120.500 -0.007 0.000 2.092 163 R HA -0.040 4.300 4.340 0.000 0.000 0.231 163 R C 1.908 178.188 176.300 -0.033 0.000 1.119 163 R CA 1.388 57.478 56.100 -0.017 0.000 0.970 163 R CB -0.417 29.871 30.300 -0.020 0.000 0.864 163 R HN 0.402 nan 8.270 nan 0.000 0.440 164 V N -0.310 119.567 119.914 -0.061 0.000 2.488 164 V HA 0.042 4.162 4.120 0.000 0.000 0.246 164 V C 1.397 177.455 176.094 -0.060 0.000 1.046 164 V CA 1.492 63.712 62.300 -0.133 0.000 1.053 164 V CB -0.375 31.245 31.823 -0.339 0.000 0.679 164 V HN 0.687 nan 8.190 nan 0.000 0.458 165 G N 0.139 108.935 108.800 -0.005 0.000 2.171 165 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 165 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 165 G C -0.203 174.725 174.900 0.046 0.000 1.039 165 G CA 0.503 45.614 45.100 0.018 0.000 0.759 165 G HN 0.411 nan 8.290 nan 0.000 0.501 166 M N -0.161 119.496 119.600 0.094 0.000 2.593 166 M HA 0.583 5.063 4.480 0.000 0.000 0.290 166 M C -2.498 173.930 176.300 0.213 0.000 1.244 166 M CA -2.106 53.295 55.300 0.169 0.000 0.857 166 M CB 2.841 35.596 32.600 0.259 0.000 1.738 166 M HN -0.011 nan 8.290 nan 0.000 0.461 167 P HA 0.369 nan 4.420 nan 0.000 0.285 167 P C -1.033 176.290 177.300 0.039 0.000 1.285 167 P CA -0.649 62.503 63.100 0.086 0.000 0.854 167 P CB 0.698 32.425 31.700 0.046 0.000 1.180 168 V N 2.703 122.585 119.914 -0.054 0.000 2.509 168 V HA 0.061 4.181 4.120 0.000 0.000 0.297 168 V C -1.582 174.426 176.094 -0.144 0.000 1.014 168 V CA -0.427 61.767 62.300 -0.176 0.000 1.127 168 V CB -0.786 30.942 31.823 -0.159 0.000 0.925 168 V HN 0.612 nan 8.190 nan 0.000 0.480 169 P HA 0.258 nan 4.420 nan 0.000 0.278 169 P C -0.467 176.750 177.300 -0.139 0.000 1.258 169 P CA -0.507 62.521 63.100 -0.119 0.000 0.811 169 P CB 0.909 32.556 31.700 -0.088 0.000 1.063 170 S N 0.078 115.712 115.700 -0.110 0.000 2.513 170 S HA 0.149 4.620 4.470 0.000 0.000 0.276 170 S C 1.406 175.875 174.600 -0.217 0.000 1.254 170 S CA -0.707 57.410 58.200 -0.139 0.000 1.053 170 S CB -0.011 63.132 63.200 -0.095 0.000 0.958 170 S HN 0.175 nan 8.310 nan 0.000 0.491 171 V N 5.319 125.046 119.914 -0.311 0.000 2.282 171 V HA -0.177 3.944 4.120 0.000 0.000 0.249 171 V C 0.629 176.369 176.094 -0.591 0.000 1.057 171 V CA 1.675 63.676 62.300 -0.500 0.000 1.032 171 V CB -0.758 30.609 31.823 -0.759 0.000 0.645 171 V HN 0.933 nan 8.190 nan 0.000 0.447 172 Y N 0.448 120.553 120.300 -0.325 0.000 2.767 172 Y HA 0.501 5.051 4.550 0.000 0.000 0.354 172 Y C 0.493 175.787 175.900 -1.011 0.000 1.292 172 Y CA 0.079 57.779 58.100 -0.667 0.000 1.749 172 Y CB 0.411 38.710 38.460 -0.268 0.000 1.841 172 Y HN 0.166 nan 8.280 nan 0.000 0.454 173 S N -0.187 114.990 115.700 -0.873 0.000 2.588 173 S HA 0.645 5.115 4.470 0.000 0.000 0.269 173 S C 0.454 174.938 174.600 -0.193 0.000 1.157 173 S CA -0.058 57.870 58.200 -0.454 0.000 0.824 173 S CB 0.902 63.996 63.200 -0.176 0.000 1.126 173 S HN 0.372 nan 8.310 nan 0.000 0.464 174 A N 1.283 124.129 122.820 0.042 0.000 2.067 174 A HA 0.101 4.421 4.320 0.000 0.000 0.217 174 A C 1.281 178.996 177.584 0.219 0.000 1.156 174 A CA 1.541 53.655 52.037 0.128 0.000 0.683 174 A CB -0.739 18.376 19.000 0.191 0.000 0.808 174 A HN 0.799 nan 8.150 nan 0.000 0.455 175 D N -0.214 120.267 120.400 0.135 0.000 2.218 175 D HA -0.138 4.502 4.640 0.000 0.000 0.204 175 D C 1.671 178.059 176.300 0.147 0.000 0.976 175 D CA 0.834 54.922 54.000 0.146 0.000 0.853 175 D CB -0.293 40.565 40.800 0.095 0.000 0.939 175 D HN 0.394 nan 8.370 nan 0.000 0.481 176 L N 0.387 121.651 121.223 0.067 0.000 2.083 176 L HA -0.118 4.223 4.340 0.000 0.000 0.209 176 L C 2.040 178.977 176.870 0.113 0.000 1.083 176 L CA 1.387 56.245 54.840 0.030 0.000 0.752 176 L CB -0.176 41.843 42.059 -0.068 0.000 0.899 176 L HN -0.144 nan 8.230 nan 0.000 0.433 177 S N -0.989 114.822 115.700 0.185 0.000 2.377 177 S HA -0.155 4.315 4.470 0.000 0.000 0.223 177 S C 1.800 176.552 174.600 0.254 0.000 1.030 177 S CA 1.017 59.351 58.200 0.223 0.000 0.970 177 S CB -0.147 63.345 63.200 0.487 0.000 0.830 177 S HN 0.579 nan 8.310 nan 0.000 0.473 178 E N 0.925 121.312 120.200 0.312 0.000 2.077 178 E HA -0.182 4.168 4.350 0.000 0.000 0.193 178 E C 1.725 178.397 176.600 0.120 0.000 0.989 178 E CA 1.024 57.565 56.400 0.235 0.000 0.800 178 E CB -0.305 29.515 29.700 0.199 0.000 0.746 178 E HN 0.497 nan 8.360 nan 0.000 0.452 179 F N 0.295 120.260 119.950 0.026 0.000 2.202 179 F HA -0.208 4.319 4.527 0.000 0.000 0.301 179 F C 1.927 177.686 175.800 -0.068 0.000 1.082 179 F CA 1.207 59.205 58.000 -0.004 0.000 1.313 179 F CB 0.022 39.028 39.000 0.009 0.000 1.024 179 F HN -0.055 nan 8.300 nan 0.000 0.495 180 V N -0.341 119.609 119.914 0.061 0.000 2.358 180 V HA -0.299 3.821 4.120 0.000 0.000 0.246 180 V C 2.120 178.000 176.094 -0.357 0.000 1.047 180 V CA 1.930 64.122 62.300 -0.180 0.000 1.035 180 V CB -0.813 30.788 31.823 -0.370 0.000 0.658 180 V HN 0.250 nan 8.190 nan 0.000 0.452 181 F N 0.737 120.495 119.950 -0.320 0.000 2.146 181 F HA -0.077 4.450 4.527 0.000 0.000 0.298 181 F C 2.415 177.859 175.800 -0.594 0.000 1.096 181 F CA 1.291 58.972 58.000 -0.533 0.000 1.275 181 F CB -1.058 37.237 39.000 -1.175 0.000 1.008 181 F HN 0.087 nan 8.300 nan 0.000 0.480 182 A N 0.058 122.626 122.820 -0.419 0.000 1.877 182 A HA -0.065 4.255 4.320 0.000 0.000 0.216 182 A C 2.439 179.922 177.584 -0.169 0.000 1.186 182 A CA 1.816 53.709 52.037 -0.240 0.000 0.620 182 A CB -1.342 17.505 19.000 -0.254 0.000 0.822 182 A HN 0.295 nan 8.150 nan 0.000 0.443 183 A N -0.448 122.212 122.820 -0.267 0.000 1.902 183 A HA 0.099 4.420 4.320 0.000 0.000 0.217 183 A C 2.443 180.029 177.584 0.003 0.000 1.181 183 A CA 2.000 53.976 52.037 -0.101 0.000 0.623 183 A CB -1.482 17.556 19.000 0.062 0.000 0.818 183 A HN 0.784 nan 8.150 nan 0.000 0.443 184 G N -0.179 108.602 108.800 -0.032 0.000 2.440 184 G HA2 -0.203 3.758 3.960 0.000 0.000 0.218 184 G HA3 -0.203 3.758 3.960 0.000 0.000 0.218 184 G C 1.497 176.442 174.900 0.076 0.000 1.154 184 G CA 1.319 46.404 45.100 -0.025 0.000 0.767 184 G HN 0.533 nan 8.290 nan 0.000 0.552 185 L N 0.736 122.109 121.223 0.250 0.000 2.056 185 L HA 0.092 4.432 4.340 0.000 0.000 0.207 185 L C 2.852 179.812 176.870 0.150 0.000 1.078 185 L CA 2.392 57.430 54.840 0.330 0.000 0.749 185 L CB -0.710 41.592 42.059 0.405 0.000 0.901 185 L HN 0.207 nan 8.230 nan 0.000 0.433 186 S N -0.914 114.841 115.700 0.091 0.000 2.368 186 S HA -0.135 4.335 4.470 0.000 0.000 0.225 186 S C 1.990 176.622 174.600 0.054 0.000 1.030 186 S CA 1.533 59.766 58.200 0.054 0.000 0.999 186 S CB -0.374 62.839 63.200 0.021 0.000 0.844 186 S HN 0.500 nan 8.310 nan 0.000 0.459 187 L N 0.810 122.069 121.223 0.060 0.000 2.046 187 L HA -0.078 4.262 4.340 0.000 0.000 0.208 187 L C 2.474 179.362 176.870 0.030 0.000 1.077 187 L CA 0.926 55.798 54.840 0.053 0.000 0.747 187 L CB -0.637 41.459 42.059 0.062 0.000 0.896 187 L HN 0.342 nan 8.230 nan 0.000 0.432 188 L N 0.275 121.509 121.223 0.019 0.000 2.012 188 L HA -0.225 4.115 4.340 0.000 0.000 0.210 188 L C 2.668 179.554 176.870 0.027 0.000 1.073 188 L CA 2.592 57.436 54.840 0.006 0.000 0.748 188 L CB -0.776 41.284 42.059 0.001 0.000 0.891 188 L HN 0.439 nan 8.230 nan 0.000 0.431 189 T N -3.664 110.918 114.554 0.045 0.000 3.085 189 T HA 0.017 4.367 4.350 0.000 0.000 0.263 189 T C 1.478 176.195 174.700 0.027 0.000 1.127 189 T CA 0.939 63.061 62.100 0.037 0.000 1.103 189 T CB -0.359 68.535 68.868 0.043 0.000 0.921 189 T HN 0.446 nan 8.240 nan 0.000 0.510 190 N N 1.142 119.859 118.700 0.028 0.000 2.831 190 N HA 0.125 4.865 4.740 0.000 0.000 0.233 190 N C 1.598 177.122 175.510 0.024 0.000 1.031 190 N CA 0.357 53.421 53.050 0.024 0.000 1.198 190 N CB -0.078 38.423 38.487 0.024 0.000 1.595 190 N HN 0.178 nan 8.380 nan 0.000 0.588 191 E N 1.297 121.515 120.200 0.030 0.000 2.118 191 E HA -0.021 4.329 4.350 0.000 0.000 0.195 191 E C -0.086 176.531 176.600 0.028 0.000 0.992 191 E CA 0.461 56.880 56.400 0.032 0.000 0.804 191 E CB -0.100 29.627 29.700 0.045 0.000 0.741 191 E HN 0.204 nan 8.360 nan 0.000 0.458 192 R N 0.200 120.713 120.500 0.022 0.000 3.079 192 R HA -0.130 4.210 4.340 0.000 0.000 0.254 192 R C -2.394 173.917 176.300 0.019 0.000 0.900 192 R CA -0.070 56.039 56.100 0.015 0.000 0.641 192 R CB -1.139 29.171 30.300 0.015 0.000 1.307 192 R HN 0.170 nan 8.270 nan 0.000 0.477 193 P HA 0.065 nan 4.420 nan 0.000 0.273 193 P C 0.073 177.395 177.300 0.037 0.000 1.250 193 P CA -0.196 62.925 63.100 0.035 0.000 0.793 193 P CB 0.478 32.203 31.700 0.040 0.000 1.011 194 D N -0.996 119.451 120.400 0.077 0.000 2.333 194 D HA 0.086 4.726 4.640 0.000 0.000 0.208 194 D C 0.010 176.411 176.300 0.168 0.000 0.984 194 D CA 1.095 55.157 54.000 0.103 0.000 0.873 194 D CB 0.114 40.984 40.800 0.115 0.000 0.935 194 D HN 0.264 nan 8.370 nan 0.000 0.521 195 F N 0.586 120.538 119.950 0.004 0.000 2.596 195 F HA 0.447 4.974 4.527 0.000 0.000 0.311 195 F C -1.520 174.280 175.800 -0.000 0.000 1.116 195 F CA -0.870 57.133 58.000 0.005 0.000 0.957 195 F CB 1.953 40.954 39.000 0.003 0.000 1.250 195 F HN -0.368 nan 8.300 nan 0.000 0.444 196 M N 6.059 125.322 119.600 -0.561 0.000 2.433 196 M HA 0.405 4.885 4.480 0.000 0.000 0.290 196 M C -2.309 173.811 176.300 -0.299 0.000 1.173 196 M CA -0.773 54.367 55.300 -0.267 0.000 0.905 196 M CB 2.341 34.791 32.600 -0.251 0.000 1.692 196 M HN 0.705 nan 8.290 nan 0.000 0.462 197 Y N 4.865 125.061 120.300 -0.174 0.000 2.326 197 Y HA 0.626 5.176 4.550 0.000 0.000 0.329 197 Y C -1.959 173.854 175.900 -0.146 0.000 0.973 197 Y CA -0.728 57.305 58.100 -0.111 0.000 1.162 197 Y CB 1.089 39.586 38.460 0.060 0.000 1.147 197 Y HN 0.566 nan 8.280 nan 0.000 0.456 198 L N 5.307 126.140 121.223 -0.649 0.000 2.307 198 L HA 0.625 4.965 4.340 0.000 0.000 0.284 198 L C -0.350 176.078 176.870 -0.736 0.000 1.023 198 L CA -0.808 53.686 54.840 -0.578 0.000 0.810 198 L CB 1.870 43.651 42.059 -0.464 0.000 1.231 198 L HN 0.560 nan 8.230 nan 0.000 0.423 199 S N 1.011 116.399 115.700 -0.520 0.000 2.672 199 S HA 0.576 5.047 4.470 0.000 0.000 0.291 199 S C -0.202 174.265 174.600 -0.222 0.000 1.145 199 S CA -0.556 57.431 58.200 -0.356 0.000 1.013 199 S CB 1.382 64.477 63.200 -0.174 0.000 1.017 199 S HN 0.761 nan 8.310 nan 0.000 0.487 200 T N 1.547 116.009 114.554 -0.153 0.000 2.902 200 T HA 0.759 5.110 4.350 0.000 0.000 0.287 200 T C 0.215 174.938 174.700 0.039 0.000 1.048 200 T CA -0.458 61.609 62.100 -0.055 0.000 0.941 200 T CB 0.732 69.629 68.868 0.048 0.000 1.432 200 T HN 0.638 nan 8.240 nan 0.000 0.586 201 T N -0.331 114.288 114.554 0.108 0.000 2.932 201 T HA 0.503 4.853 4.350 0.000 0.000 0.289 201 T C -0.485 174.320 174.700 0.175 0.000 1.039 201 T CA -0.813 61.392 62.100 0.175 0.000 1.024 201 T CB 1.434 70.438 68.868 0.226 0.000 1.090 201 T HN 0.733 nan 8.240 nan 0.000 0.496 202 D N -0.354 120.183 120.400 0.228 0.000 2.587 202 D HA 0.022 4.663 4.640 0.000 0.000 0.233 202 D C 0.880 177.174 176.300 -0.011 0.000 1.213 202 D CA -0.661 53.408 54.000 0.116 0.000 0.827 202 D CB -0.502 40.403 40.800 0.176 0.000 1.006 202 D HN 0.638 nan 8.370 nan 0.000 0.490 203 Y N 1.149 121.352 120.300 -0.163 0.000 2.081 203 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 203 Y C 1.873 177.615 175.900 -0.262 0.000 1.163 203 Y CA 1.805 59.693 58.100 -0.354 0.000 1.135 203 Y CB -0.115 38.334 38.460 -0.019 0.000 0.970 203 Y HN -0.030 nan 8.280 nan 0.000 0.498 204 V N 0.517 120.205 119.914 -0.377 0.000 2.407 204 V HA -0.331 3.789 4.120 0.000 0.000 0.248 204 V C 2.113 178.052 176.094 -0.258 0.000 1.055 204 V CA 2.182 64.253 62.300 -0.382 0.000 1.049 204 V CB -0.752 30.741 31.823 -0.550 0.000 0.662 204 V HN 0.437 nan 8.190 nan 0.000 0.455 205 Q N -0.944 118.701 119.800 -0.258 0.000 2.124 205 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 205 Q C 2.217 178.161 176.000 -0.094 0.000 0.977 205 Q CA 1.485 57.185 55.803 -0.173 0.000 0.850 205 Q CB -0.425 28.154 28.738 -0.264 0.000 0.901 205 Q HN 0.661 nan 8.270 nan 0.000 0.429 206 H N -0.114 118.834 119.070 -0.202 0.000 2.495 206 H HA 0.073 4.629 4.556 0.000 0.000 0.287 206 H C 1.365 176.532 175.328 -0.269 0.000 1.033 206 H CA 1.011 56.953 56.048 -0.177 0.000 1.307 206 H CB 0.502 30.097 29.762 -0.277 0.000 1.401 206 H HN 0.222 nan 8.280 nan 0.000 0.555 207 K N -0.306 119.881 120.400 -0.356 0.000 2.202 207 K HA 0.041 4.361 4.320 0.000 0.000 0.201 207 K C 0.019 176.202 176.600 -0.695 0.000 1.051 207 K CA 0.472 56.409 56.287 -0.584 0.000 0.977 207 K CB 0.603 32.586 32.500 -0.862 0.000 0.792 207 K HN 0.242 nan 8.250 nan 0.000 0.469 208 H N -0.719 118.337 119.070 -0.022 0.000 2.679 208 H HA 0.376 4.932 4.556 0.000 0.000 0.360 208 H C -0.713 174.721 175.328 0.177 0.000 1.105 208 H CA -0.953 55.133 56.048 0.063 0.000 1.196 208 H CB 1.797 31.606 29.762 0.078 0.000 1.636 208 H HN 0.073 nan 8.280 nan 0.000 0.531 209 A N 3.900 126.845 122.820 0.209 0.000 2.296 209 A HA 0.400 4.720 4.320 0.000 0.000 0.264 209 A C -2.250 175.331 177.584 -0.004 0.000 1.097 209 A CA -1.405 50.670 52.037 0.062 0.000 0.811 209 A CB -0.338 18.651 19.000 -0.019 0.000 1.072 209 A HN 0.387 nan 8.150 nan 0.000 0.495 210 P HA 0.300 nan 4.420 nan 0.000 0.271 210 P C 0.827 178.030 177.300 -0.163 0.000 1.216 210 P CA 1.547 64.376 63.100 -0.451 0.000 0.776 210 P CB 0.829 32.080 31.700 -0.747 0.000 0.881 211 G N 1.403 110.160 108.800 -0.072 0.000 2.195 211 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 211 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 211 G C 0.325 175.223 174.900 -0.004 0.000 0.984 211 G CA 0.349 45.425 45.100 -0.041 0.000 0.633 211 G HN 0.852 nan 8.290 nan 0.000 0.525 212 T N -0.970 113.597 114.554 0.022 0.000 2.904 212 T HA 0.609 4.959 4.350 0.000 0.000 0.290 212 T C -0.673 174.034 174.700 0.012 0.000 1.018 212 T CA -0.816 61.300 62.100 0.027 0.000 1.075 212 T CB 2.268 71.172 68.868 0.060 0.000 0.986 212 T HN -0.043 nan 8.240 nan 0.000 0.523 213 P HA -0.100 nan 4.420 nan 0.000 0.215 213 P C 1.147 178.423 177.300 -0.041 0.000 1.157 213 P CA 1.203 64.293 63.100 -0.016 0.000 0.868 213 P CB 0.050 31.739 31.700 -0.018 0.000 0.788 214 E N -0.040 120.065 120.200 -0.158 0.000 2.106 214 E HA -0.090 4.261 4.350 0.000 0.000 0.192 214 E C 2.155 178.717 176.600 -0.065 0.000 0.984 214 E CA 1.388 57.645 56.400 -0.239 0.000 0.806 214 E CB -1.343 27.959 29.700 -0.663 0.000 0.750 214 E HN 0.179 nan 8.360 nan 0.000 0.458 215 A N 1.485 124.313 122.820 0.014 0.000 1.877 215 A HA -0.223 4.097 4.320 0.000 0.000 0.216 215 A C 1.867 179.658 177.584 0.346 0.000 1.186 215 A CA 1.729 53.930 52.037 0.274 0.000 0.620 215 A CB -0.569 18.669 19.000 0.396 0.000 0.822 215 A HN 0.144 nan 8.150 nan 0.000 0.443 216 N N 0.450 119.269 118.700 0.199 0.000 2.166 216 N HA -0.085 4.655 4.740 0.000 0.000 0.186 216 N C 1.772 177.397 175.510 0.192 0.000 1.019 216 N CA 1.529 54.687 53.050 0.181 0.000 0.856 216 N CB -0.556 37.983 38.487 0.087 0.000 0.993 216 N HN 0.480 nan 8.380 nan 0.000 0.426 217 A N 0.002 122.915 122.820 0.155 0.000 1.969 217 A HA -0.062 4.258 4.320 0.000 0.000 0.218 217 A C 2.089 179.771 177.584 0.164 0.000 1.169 217 A CA 0.625 52.733 52.037 0.119 0.000 0.635 217 A CB -0.864 18.188 19.000 0.086 0.000 0.810 217 A HN 0.331 nan 8.150 nan 0.000 0.445 218 F N -0.985 119.009 119.950 0.073 0.000 2.134 218 F HA -0.205 4.322 4.527 0.000 0.000 0.299 218 F C 2.076 177.811 175.800 -0.108 0.000 1.097 218 F CA 1.680 59.683 58.000 0.005 0.000 1.264 218 F CB -0.125 38.900 39.000 0.042 0.000 1.001 218 F HN 0.306 nan 8.300 nan 0.000 0.479 219 Y N 0.024 120.282 120.300 -0.069 0.000 2.293 219 Y HA -0.098 4.452 4.550 0.000 0.000 0.291 219 Y C 2.465 178.232 175.900 -0.221 0.000 1.137 219 Y CA 1.038 59.038 58.100 -0.167 0.000 1.202 219 Y CB -1.042 37.430 38.460 0.020 0.000 0.990 219 Y HN 0.144 nan 8.280 nan 0.000 0.537 220 A N -0.146 122.659 122.820 -0.025 0.000 1.930 220 A HA -0.183 4.137 4.320 0.000 0.000 0.217 220 A C 2.323 179.769 177.584 -0.230 0.000 1.175 220 A CA 1.551 53.536 52.037 -0.087 0.000 0.627 220 A CB -0.649 18.330 19.000 -0.035 0.000 0.815 220 A HN 0.422 nan 8.150 nan 0.000 0.443 221 M N -0.647 118.787 119.600 -0.277 0.000 2.117 221 M HA -0.113 4.367 4.480 0.000 0.000 0.262 221 M C 2.013 177.974 176.300 -0.564 0.000 1.065 221 M CA 1.921 57.019 55.300 -0.338 0.000 1.114 221 M CB -0.563 31.884 32.600 -0.255 0.000 1.361 221 M HN 0.476 nan 8.290 nan 0.000 0.408 222 M N -0.262 118.817 119.600 -0.869 0.000 2.175 222 M HA -0.202 4.278 4.480 0.000 0.000 0.264 222 M C 1.864 177.271 176.300 -1.489 0.000 1.063 222 M CA 1.776 56.211 55.300 -1.442 0.000 1.119 222 M CB -0.890 30.803 32.600 -1.512 0.000 1.377 222 M HN 0.360 nan 8.290 nan 0.000 0.415 223 D N 0.377 120.281 120.400 -0.826 0.000 2.178 223 D HA -0.144 4.496 4.640 0.000 0.000 0.201 223 D C 1.842 177.892 176.300 -0.417 0.000 0.980 223 D CA 1.829 55.568 54.000 -0.436 0.000 0.842 223 D CB 0.214 40.975 40.800 -0.065 0.000 0.948 223 D HN 0.409 nan 8.370 nan 0.000 0.472 224 S N -0.773 114.622 115.700 -0.508 0.000 2.371 224 S HA -0.165 4.305 4.470 0.000 0.000 0.224 224 S C 2.105 176.286 174.600 -0.698 0.000 1.029 224 S CA 0.527 58.408 58.200 -0.531 0.000 0.978 224 S CB -0.941 61.946 63.200 -0.522 0.000 0.833 224 S HN 0.304 nan 8.310 nan 0.000 0.466 225 Y N 1.266 121.118 120.300 -0.747 0.000 2.200 225 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 225 Y C 2.177 177.528 175.900 -0.915 0.000 1.137 225 Y CA 1.062 58.630 58.100 -0.887 0.000 1.163 225 Y CB -0.761 37.098 38.460 -1.003 0.000 0.988 225 Y HN 0.256 nan 8.280 nan 0.000 0.518 226 F N 0.122 119.744 119.950 -0.547 0.000 2.126 226 F HA -0.302 4.225 4.527 0.000 0.000 0.299 226 F C 2.522 177.864 175.800 -0.763 0.000 1.096 226 F CA 1.177 58.940 58.000 -0.394 0.000 1.255 226 F CB -0.261 38.670 39.000 -0.116 0.000 0.997 226 F HN -0.019 nan 8.300 nan 0.000 0.479 227 K N 0.831 120.709 120.400 -0.870 0.000 2.057 227 K HA -0.172 4.148 4.320 0.000 0.000 0.207 227 K C 2.154 178.484 176.600 -0.450 0.000 1.049 227 K CA 1.217 56.856 56.287 -1.081 0.000 0.931 227 K CB -0.062 32.038 32.500 -0.667 0.000 0.714 227 K HN 0.183 nan 8.250 nan 0.000 0.440 228 R N -0.729 119.538 120.500 -0.388 0.000 2.075 228 R HA -0.128 4.212 4.340 0.000 0.000 0.232 228 R C 2.342 178.632 176.300 -0.017 0.000 1.126 228 R CA 1.498 57.467 56.100 -0.219 0.000 0.963 228 R CB -0.339 29.795 30.300 -0.277 0.000 0.858 228 R HN 0.234 nan 8.270 nan 0.000 0.435 229 Y N -0.141 120.165 120.300 0.010 0.000 2.128 229 Y HA -0.246 4.305 4.550 0.000 0.000 0.284 229 Y C 2.391 178.317 175.900 0.044 0.000 1.154 229 Y CA 1.413 59.545 58.100 0.053 0.000 1.149 229 Y CB -1.209 37.319 38.460 0.113 0.000 0.976 229 Y HN 0.249 nan 8.280 nan 0.000 0.505 230 H N 0.151 119.297 119.070 0.127 0.000 2.319 230 H HA -0.134 4.422 4.556 0.000 0.000 0.299 230 H C 1.854 177.213 175.328 0.053 0.000 1.092 230 H CA 2.228 58.342 56.048 0.109 0.000 1.302 230 H CB -0.047 29.771 29.762 0.093 0.000 1.373 230 H HN 0.392 nan 8.280 nan 0.000 0.497 231 E N -0.435 119.782 120.200 0.027 0.000 2.268 231 E HA -0.142 4.208 4.350 0.000 0.000 0.195 231 E C 1.501 178.072 176.600 -0.047 0.000 0.995 231 E CA 0.546 56.926 56.400 -0.033 0.000 0.836 231 E CB 0.154 29.850 29.700 -0.007 0.000 0.763 231 E HN 0.497 nan 8.360 nan 0.000 0.491 232 Q N -0.551 119.247 119.800 -0.003 0.000 2.415 232 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 232 Q C 1.050 177.035 176.000 -0.025 0.000 0.946 232 Q CA 0.691 56.498 55.803 0.008 0.000 0.951 232 Q CB 0.523 29.299 28.738 0.063 0.000 1.026 232 Q HN 0.420 nan 8.270 nan 0.000 0.510 233 G N 0.025 108.776 108.800 -0.083 0.000 2.153 233 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 233 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 233 G C 0.329 175.197 174.900 -0.053 0.000 0.994 233 G CA 0.313 45.355 45.100 -0.098 0.000 0.698 233 G HN 0.605 nan 8.290 nan 0.000 0.521 234 A N -0.050 122.756 122.820 -0.022 0.000 2.304 234 A HA 0.739 5.060 4.320 0.000 0.000 0.271 234 A C 0.601 178.211 177.584 0.043 0.000 1.091 234 A CA -0.456 51.584 52.037 0.004 0.000 0.812 234 A CB 0.506 19.503 19.000 -0.004 0.000 1.056 234 A HN 0.569 nan 8.150 nan 0.000 0.489 235 I N 1.931 122.529 120.570 0.047 0.000 2.352 235 I HA 0.243 4.413 4.170 0.000 0.000 0.290 235 I C -0.370 175.798 176.117 0.085 0.000 1.036 235 I CA 0.050 61.412 61.300 0.103 0.000 1.336 235 I CB 0.730 38.796 38.000 0.108 0.000 1.407 235 I HN 0.217 nan 8.210 nan 0.000 0.497 236 V N 6.079 126.086 119.914 0.154 0.000 2.384 236 V HA 0.718 4.839 4.120 0.000 0.000 0.287 236 V C 0.242 176.345 176.094 0.015 0.000 1.020 236 V CA -0.627 61.727 62.300 0.089 0.000 0.850 236 V CB 1.535 33.465 31.823 0.178 0.000 0.987 236 V HN 0.866 nan 8.190 nan 0.000 0.436 237 A N 6.497 129.251 122.820 -0.110 0.000 2.353 237 A HA 0.926 5.246 4.320 0.000 0.000 0.299 237 A C -0.975 176.400 177.584 -0.348 0.000 1.089 237 A CA -0.420 51.426 52.037 -0.318 0.000 0.736 237 A CB 0.916 19.806 19.000 -0.183 0.000 1.195 237 A HN 0.749 nan 8.150 nan 0.000 0.447 238 I N 1.155 121.451 120.570 -0.457 0.000 2.646 238 I HA 0.770 4.941 4.170 0.000 0.000 0.299 238 I C 0.364 176.327 176.117 -0.256 0.000 1.036 238 I CA -0.377 60.732 61.300 -0.319 0.000 1.074 238 I CB 2.624 40.406 38.000 -0.363 0.000 1.258 238 I HN 0.681 nan 8.210 nan 0.000 0.430 239 T N 2.477 116.955 114.554 -0.127 0.000 2.648 239 T HA 0.853 5.204 4.350 0.000 0.000 0.304 239 T C -1.861 172.829 174.700 -0.017 0.000 1.312 239 T CA -0.305 61.756 62.100 -0.064 0.000 1.023 239 T CB 1.651 70.496 68.868 -0.040 0.000 1.612 239 T HN 0.771 nan 8.240 nan 0.000 0.487 240 A N 0.303 123.120 122.820 -0.005 0.000 2.485 240 A HA 0.685 5.005 4.320 0.000 0.000 0.292 240 A C 0.187 177.750 177.584 -0.036 0.000 1.147 240 A CA -0.056 51.959 52.037 -0.037 0.000 0.750 240 A CB 1.220 20.188 19.000 -0.054 0.000 1.331 240 A HN 0.847 nan 8.150 nan 0.000 0.419 241 D N -0.677 119.648 120.400 -0.125 0.000 2.249 241 D HA 0.170 4.810 4.640 0.000 0.000 0.205 241 D C 0.454 176.773 176.300 0.032 0.000 0.962 241 D CA 1.771 55.758 54.000 -0.021 0.000 0.860 241 D CB -0.279 40.544 40.800 0.039 0.000 0.955 241 D HN 0.830 nan 8.370 nan 0.000 0.505 242 H N -4.078 114.996 119.070 0.006 0.000 2.868 242 H HA 0.581 5.137 4.556 0.000 0.000 0.278 242 H C 0.040 175.359 175.328 -0.014 0.000 1.454 242 H CA -0.933 55.104 56.048 -0.017 0.000 1.145 242 H CB 0.720 30.446 29.762 -0.061 0.000 1.808 242 H HN 0.014 nan 8.280 nan 0.000 0.500 243 G N -0.571 108.348 108.800 0.199 0.000 2.641 243 G HA2 0.557 4.517 3.960 0.000 0.000 0.239 243 G HA3 0.557 4.517 3.960 0.000 0.000 0.239 243 G C -0.892 174.159 174.900 0.252 0.000 1.402 243 G CA -0.588 44.615 45.100 0.173 0.000 1.046 243 G HN 0.749 nan 8.290 nan 0.000 0.565 244 M N -0.658 119.064 119.600 0.203 0.000 2.414 244 M HA 0.487 4.967 4.480 0.000 0.000 0.287 244 M C -1.897 174.475 176.300 0.120 0.000 1.181 244 M CA -0.624 54.788 55.300 0.187 0.000 0.933 244 M CB 2.314 35.044 32.600 0.216 0.000 1.732 244 M HN 0.517 nan 8.290 nan 0.000 0.486 245 N N 1.152 119.904 118.700 0.088 0.000 2.591 245 N HA 0.772 5.512 4.740 0.000 0.000 0.263 245 N C -1.749 173.783 175.510 0.037 0.000 1.308 245 N CA -0.559 52.519 53.050 0.047 0.000 0.837 245 N CB 2.148 40.657 38.487 0.037 0.000 1.548 245 N HN 0.846 nan 8.380 nan 0.000 0.493 246 A N 0.768 123.599 122.820 0.017 0.000 2.388 246 A HA 0.416 4.736 4.320 0.000 0.000 0.257 246 A C 0.146 177.737 177.584 0.012 0.000 1.095 246 A CA 0.146 52.191 52.037 0.014 0.000 0.791 246 A CB 0.250 19.250 19.000 0.000 0.000 1.029 246 A HN 0.436 nan 8.150 nan 0.000 0.489 247 K N 2.008 122.416 120.400 0.012 0.000 3.202 247 K HA 0.216 4.536 4.320 0.000 0.000 0.206 247 K C -0.415 176.180 176.600 -0.009 0.000 1.142 247 K CA 0.065 56.352 56.287 -0.000 0.000 0.979 247 K CB 0.293 32.797 32.500 0.005 0.000 0.863 247 K HN 0.899 nan 8.250 nan 0.000 0.479 248 T N -2.345 112.206 114.554 -0.006 0.000 2.883 248 T HA 0.418 4.768 4.350 0.000 0.000 0.296 248 T C -0.288 174.407 174.700 -0.009 0.000 1.117 248 T CA -0.884 61.211 62.100 -0.008 0.000 1.006 248 T CB 2.157 71.024 68.868 -0.001 0.000 1.191 248 T HN 0.096 nan 8.240 nan 0.000 0.508 249 D N 0.690 121.085 120.400 -0.008 0.000 2.440 249 D HA 0.449 5.090 4.640 0.000 0.000 0.269 249 D C 1.738 178.035 176.300 -0.005 0.000 1.249 249 D CA -0.253 53.742 54.000 -0.007 0.000 1.055 249 D CB -0.078 40.718 40.800 -0.006 0.000 1.104 249 D HN 0.722 nan 8.370 nan 0.000 0.561 250 A N -0.518 122.300 122.820 -0.004 0.000 2.076 250 A HA -0.073 4.247 4.320 0.000 0.000 0.220 250 A C 2.078 179.661 177.584 -0.001 0.000 1.160 250 A CA 1.619 53.654 52.037 -0.003 0.000 0.653 250 A CB -1.125 17.873 19.000 -0.003 0.000 0.801 250 A HN 0.623 nan 8.150 nan 0.000 0.455 251 I N -5.538 115.032 120.570 0.001 0.000 3.928 251 I HA 0.553 4.723 4.170 0.000 0.000 0.335 251 I C 1.078 177.197 176.117 0.004 0.000 1.325 251 I CA 0.473 61.775 61.300 0.003 0.000 1.107 251 I CB 0.129 38.131 38.000 0.004 0.000 1.014 251 I HN 0.252 nan 8.210 nan 0.000 0.400 252 G N 1.680 110.481 108.800 0.003 0.000 2.157 252 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 252 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 252 G C 0.204 175.107 174.900 0.005 0.000 0.982 252 G CA -0.358 44.744 45.100 0.004 0.000 0.650 252 G HN 0.494 nan 8.290 nan 0.000 0.527 253 R N 1.309 121.812 120.500 0.004 0.000 2.357 253 R HA 0.447 4.787 4.340 0.000 0.000 0.296 253 R C -2.302 173.997 176.300 -0.001 0.000 1.052 253 R CA -1.607 54.497 56.100 0.005 0.000 0.988 253 R CB 0.948 31.253 30.300 0.008 0.000 1.025 253 R HN 0.147 nan 8.270 nan 0.000 0.469 254 P HA -0.007 nan 4.420 nan 0.000 0.271 254 P C -1.054 176.222 177.300 -0.040 0.000 1.216 254 P CA -0.174 62.916 63.100 -0.017 0.000 0.771 254 P CB 0.574 32.266 31.700 -0.014 0.000 0.864 255 N N 3.691 122.357 118.700 -0.055 0.000 2.558 255 N HA 0.298 5.038 4.740 0.000 0.000 0.233 255 N C -0.041 175.386 175.510 -0.139 0.000 1.038 255 N CA -0.097 52.907 53.050 -0.077 0.000 0.934 255 N CB 0.274 38.727 38.487 -0.057 0.000 1.175 255 N HN 0.387 nan 8.380 nan 0.000 0.512 256 I N 1.346 121.790 120.570 -0.211 0.000 2.693 256 I HA 0.454 4.625 4.170 0.000 0.000 0.303 256 I C -0.258 175.587 176.117 -0.454 0.000 1.025 256 I CA -0.947 60.114 61.300 -0.399 0.000 1.086 256 I CB 1.908 39.525 38.000 -0.638 0.000 1.268 256 I HN 0.035 nan 8.210 nan 0.000 0.440 257 L N 4.811 125.736 121.223 -0.498 0.000 2.372 257 L HA 0.426 4.767 4.340 0.000 0.000 0.273 257 L C -1.049 175.578 176.870 -0.405 0.000 0.989 257 L CA -0.259 54.372 54.840 -0.349 0.000 0.841 257 L CB 1.029 42.985 42.059 -0.172 0.000 1.225 257 L HN 0.428 nan 8.230 nan 0.000 0.414 258 F N 3.962 123.893 119.950 -0.032 0.000 2.566 258 F HA 0.197 4.724 4.527 0.000 0.000 0.349 258 F C 1.485 177.305 175.800 0.033 0.000 1.245 258 F CA -0.382 57.614 58.000 -0.007 0.000 1.169 258 F CB 0.297 39.300 39.000 0.005 0.000 1.470 258 F HN 0.500 nan 8.300 nan 0.000 0.634 259 L N 0.841 122.150 121.223 0.144 0.000 2.021 259 L HA -0.301 4.039 4.340 0.000 0.000 0.215 259 L C 2.631 179.609 176.870 0.180 0.000 1.074 259 L CA 1.315 56.233 54.840 0.130 0.000 0.760 259 L CB -0.399 41.716 42.059 0.092 0.000 0.889 259 L HN 0.481 nan 8.230 nan 0.000 0.433 260 Q N 0.313 120.230 119.800 0.196 0.000 2.077 260 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 260 Q C 1.784 177.879 176.000 0.160 0.000 0.989 260 Q CA 2.042 57.949 55.803 0.174 0.000 0.853 260 Q CB -0.234 28.603 28.738 0.164 0.000 0.907 260 Q HN 0.412 nan 8.270 nan 0.000 0.418 261 D N -0.622 119.880 120.400 0.168 0.000 2.149 261 D HA -0.140 4.500 4.640 0.000 0.000 0.198 261 D C 1.818 178.201 176.300 0.138 0.000 0.990 261 D CA 1.120 55.198 54.000 0.131 0.000 0.839 261 D CB -0.119 40.762 40.800 0.135 0.000 0.948 261 D HN 0.334 nan 8.370 nan 0.000 0.460 262 L N -0.201 121.130 121.223 0.181 0.000 2.131 262 L HA -0.031 4.309 4.340 0.000 0.000 0.206 262 L C 2.498 179.529 176.870 0.269 0.000 1.087 262 L CA 0.462 55.435 54.840 0.222 0.000 0.767 262 L CB -0.310 41.884 42.059 0.225 0.000 0.917 262 L HN 0.004 nan 8.230 nan 0.000 0.441 263 L N -0.372 121.016 121.223 0.275 0.000 2.044 263 L HA -0.160 4.180 4.340 0.000 0.000 0.205 263 L C 2.269 179.227 176.870 0.148 0.000 1.075 263 L CA 0.958 55.970 54.840 0.287 0.000 0.747 263 L CB -0.549 41.700 42.059 0.317 0.000 0.903 263 L HN 0.209 nan 8.230 nan 0.000 0.435 264 D N 0.471 120.947 120.400 0.127 0.000 2.116 264 D HA -0.215 4.425 4.640 0.000 0.000 0.193 264 D C 2.157 178.471 176.300 0.023 0.000 0.998 264 D CA 1.686 55.733 54.000 0.079 0.000 0.836 264 D CB -0.077 40.764 40.800 0.068 0.000 0.951 264 D HN 0.326 nan 8.370 nan 0.000 0.449 265 A N 0.085 122.911 122.820 0.011 0.000 2.014 265 A HA -0.159 4.161 4.320 0.000 0.000 0.218 265 A C 2.088 179.584 177.584 -0.147 0.000 1.163 265 A CA 1.537 53.553 52.037 -0.036 0.000 0.652 265 A CB -0.339 18.663 19.000 0.002 0.000 0.808 265 A HN 0.171 nan 8.150 nan 0.000 0.449 266 Q N -1.935 117.691 119.800 -0.289 0.000 2.250 266 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 266 Q C 0.820 176.343 176.000 -0.796 0.000 0.941 266 Q CA 1.527 56.900 55.803 -0.718 0.000 0.872 266 Q CB -0.168 27.705 28.738 -1.441 0.000 0.965 266 Q HN 0.729 nan 8.270 nan 0.000 0.480 267 Y N -1.610 118.587 120.300 -0.172 0.000 2.499 267 Y HA 0.510 5.060 4.550 0.000 0.000 0.253 267 Y C 0.404 176.264 175.900 -0.067 0.000 1.105 267 Y CA -0.174 57.853 58.100 -0.120 0.000 1.240 267 Y CB 1.727 40.125 38.460 -0.104 0.000 1.289 267 Y HN 0.107 nan 8.280 nan 0.000 0.534 268 G N 1.173 110.014 108.800 0.068 0.000 2.650 268 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 268 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 268 G C -0.497 174.439 174.900 0.059 0.000 1.205 268 G CA -0.924 44.204 45.100 0.046 0.000 0.781 268 G HN 0.485 nan 8.290 nan 0.000 0.648 269 A N 0.693 123.535 122.820 0.038 0.000 2.483 269 A HA 0.614 4.934 4.320 0.000 0.000 0.238 269 A C 1.459 179.062 177.584 0.032 0.000 1.070 269 A CA 1.894 53.953 52.037 0.037 0.000 0.770 269 A CB 0.220 19.235 19.000 0.025 0.000 1.008 269 A HN 2.018 nan 8.150 nan 0.000 0.497 270 Q N -0.605 119.214 119.800 0.032 0.000 2.414 270 Q HA -0.292 4.049 4.340 0.000 0.000 0.150 270 Q C 1.606 177.613 176.000 0.012 0.000 1.083 270 Q CA 1.939 57.752 55.803 0.016 0.000 1.241 270 Q CB -0.994 27.747 28.738 0.005 0.000 1.177 270 Q HN 0.882 nan 8.270 nan 0.000 0.985 271 R N 0.668 121.183 120.500 0.024 0.000 2.170 271 R HA -0.099 4.241 4.340 0.000 0.000 0.242 271 R C 0.918 177.213 176.300 -0.009 0.000 1.145 271 R CA 1.740 57.845 56.100 0.008 0.000 0.984 271 R CB -0.021 30.294 30.300 0.025 0.000 0.869 271 R HN 0.499 nan 8.270 nan 0.000 0.455 272 T N -2.926 111.645 114.554 0.029 0.000 2.901 272 T HA 0.564 4.914 4.350 0.000 0.000 0.293 272 T C -0.998 173.737 174.700 0.058 0.000 1.084 272 T CA -1.126 60.996 62.100 0.037 0.000 1.008 272 T CB 2.373 71.284 68.868 0.071 0.000 1.170 272 T HN -0.027 nan 8.240 nan 0.000 0.509 273 R N 1.548 122.094 120.500 0.077 0.000 2.507 273 R HA 0.591 4.931 4.340 0.000 0.000 0.298 273 R C -1.552 174.845 176.300 0.163 0.000 1.087 273 R CA -0.571 55.586 56.100 0.095 0.000 0.917 273 R CB 0.841 31.164 30.300 0.038 0.000 1.173 273 R HN 0.669 nan 8.270 nan 0.000 0.472 274 V N 5.881 125.889 119.914 0.157 0.000 2.555 274 V HA 0.346 4.466 4.120 0.000 0.000 0.286 274 V C 0.031 176.266 176.094 0.235 0.000 1.044 274 V CA -0.430 61.978 62.300 0.180 0.000 1.026 274 V CB 1.170 33.092 31.823 0.164 0.000 0.981 274 V HN 0.715 nan 8.190 nan 0.000 0.480 275 L N 6.180 127.567 121.223 0.273 0.000 2.385 275 L HA 0.607 4.947 4.340 0.000 0.000 0.273 275 L C -0.934 176.148 176.870 0.353 0.000 0.990 275 L CA -0.431 54.630 54.840 0.368 0.000 0.821 275 L CB 1.556 43.874 42.059 0.432 0.000 1.279 275 L HN 0.546 nan 8.230 nan 0.000 0.412 276 L N 7.194 128.666 121.223 0.415 0.000 2.321 276 L HA 0.406 4.747 4.340 0.000 0.000 0.272 276 L C -1.578 175.522 176.870 0.382 0.000 1.050 276 L CA -1.618 53.416 54.840 0.323 0.000 0.893 276 L CB 0.915 43.088 42.059 0.189 0.000 1.272 276 L HN 0.489 nan 8.230 nan 0.000 0.435 277 P HA -0.212 nan 4.420 nan 0.000 0.222 277 P C 1.443 178.773 177.300 0.051 0.000 1.142 277 P CA 1.255 64.594 63.100 0.399 0.000 0.788 277 P CB 0.382 32.386 31.700 0.508 0.000 0.767 278 I N -1.582 118.824 120.570 -0.273 0.000 2.928 278 I HA -0.024 4.146 4.170 0.000 0.000 0.266 278 I C -0.124 175.799 176.117 -0.324 0.000 1.234 278 I CA 0.418 61.282 61.300 -0.727 0.000 1.483 278 I CB -0.264 37.137 38.000 -0.998 0.000 1.097 278 I HN -0.172 nan 8.210 nan 0.000 0.455 279 T N 3.613 118.049 114.554 -0.197 0.000 2.866 279 T HA 0.029 4.379 4.350 0.000 0.000 0.293 279 T C -0.302 174.272 174.700 -0.210 0.000 1.005 279 T CA 0.436 62.370 62.100 -0.278 0.000 1.162 279 T CB -0.037 68.445 68.868 -0.644 0.000 0.968 279 T HN 0.574 nan 8.240 nan 0.000 0.530 280 D N 2.960 123.266 120.400 -0.157 0.000 2.755 280 D HA 0.174 4.814 4.640 0.000 0.000 0.277 280 D C -2.605 173.653 176.300 -0.070 0.000 1.261 280 D CA -1.343 52.608 54.000 -0.082 0.000 0.759 280 D CB 0.574 41.364 40.800 -0.015 0.000 1.279 280 D HN 0.149 nan 8.370 nan 0.000 0.420 281 P HA -0.013 nan 4.420 nan 0.000 0.218 281 P C 0.572 177.855 177.300 -0.029 0.000 1.148 281 P CA 1.989 65.067 63.100 -0.037 0.000 0.822 281 P CB -0.401 31.288 31.700 -0.018 0.000 0.784 282 Y N 0.638 120.924 120.300 -0.023 0.000 2.636 282 Y HA 0.403 4.953 4.550 0.000 0.000 0.341 282 Y C 1.406 177.234 175.900 -0.120 0.000 1.169 282 Y CA -0.599 57.489 58.100 -0.019 0.000 1.498 282 Y CB -0.709 37.745 38.460 -0.011 0.000 1.362 282 Y HN -0.024 nan 8.280 nan 0.000 0.494 283 V N -0.361 119.469 119.914 -0.140 0.000 3.621 283 V HA 0.008 4.128 4.120 0.000 0.000 0.285 283 V C 1.603 177.503 176.094 -0.323 0.000 1.346 283 V CA 0.968 63.153 62.300 -0.191 0.000 1.104 283 V CB -0.516 31.267 31.823 -0.066 0.000 0.913 283 V HN 0.503 nan 8.190 nan 0.000 0.432 284 V N 1.491 121.171 119.914 -0.390 0.000 2.370 284 V HA -0.338 3.782 4.120 0.000 0.000 0.252 284 V C 2.585 178.511 176.094 -0.279 0.000 1.068 284 V CA 3.085 65.110 62.300 -0.459 0.000 1.061 284 V CB -1.204 29.981 31.823 -1.063 0.000 0.656 284 V HN 0.754 nan 8.190 nan 0.000 0.455 285 H N -0.530 118.229 119.070 -0.518 0.000 2.363 285 H HA -0.089 4.467 4.556 0.000 0.000 0.301 285 H C 1.899 176.889 175.328 -0.563 0.000 1.074 285 H CA 1.472 57.148 56.048 -0.619 0.000 1.354 285 H CB 0.179 29.360 29.762 -0.968 0.000 1.397 285 H HN 0.805 nan 8.280 nan 0.000 0.516 286 H N -3.604 115.405 119.070 -0.102 0.000 3.367 286 H HA 0.311 4.868 4.556 0.000 0.000 0.257 286 H C 1.329 176.659 175.328 0.003 0.000 1.201 286 H CA 0.028 56.057 56.048 -0.033 0.000 1.102 286 H CB 0.059 29.808 29.762 -0.021 0.000 1.656 286 H HN 0.294 nan 8.280 nan 0.000 0.662 287 G N 1.031 109.930 108.800 0.166 0.000 2.187 287 G HA2 -0.073 3.887 3.960 0.000 0.000 0.261 287 G HA3 -0.073 3.887 3.960 0.000 0.000 0.261 287 G C 0.958 176.042 174.900 0.307 0.000 1.000 287 G CA 1.048 46.260 45.100 0.187 0.000 0.718 287 G HN 1.599 nan 8.290 nan 0.000 0.519 288 A N -2.836 120.277 122.820 0.487 0.000 2.925 288 A HA -0.106 4.215 4.320 0.000 0.000 0.265 288 A C 0.459 178.059 177.584 0.027 0.000 1.419 288 A CA 1.678 53.820 52.037 0.175 0.000 0.807 288 A CB -1.800 17.239 19.000 0.066 0.000 1.043 288 A HN 1.581 nan 8.150 nan 0.000 0.600 289 L N -0.356 120.853 121.223 -0.024 0.000 2.298 289 L HA 0.711 5.051 4.340 0.000 0.000 0.284 289 L C 0.849 177.627 176.870 -0.154 0.000 1.013 289 L CA 0.270 55.075 54.840 -0.059 0.000 0.824 289 L CB 1.876 43.916 42.059 -0.032 0.000 1.221 289 L HN 0.544 nan 8.230 nan 0.000 0.418 290 G N 0.573 109.320 108.800 -0.089 0.000 2.714 290 G HA2 0.454 4.414 3.960 0.000 0.000 0.292 290 G HA3 0.454 4.414 3.960 0.000 0.000 0.292 290 G C -0.259 174.686 174.900 0.075 0.000 1.308 290 G CA -0.440 44.670 45.100 0.017 0.000 0.964 290 G HN 0.401 nan 8.290 nan 0.000 0.484 291 S N -0.310 115.438 115.700 0.080 0.000 2.602 291 S HA 0.275 4.745 4.470 0.000 0.000 0.246 291 S C -0.931 173.730 174.600 0.101 0.000 1.009 291 S CA -0.137 58.091 58.200 0.047 0.000 1.052 291 S CB -0.649 62.558 63.200 0.012 0.000 0.778 291 S HN 0.462 nan 8.310 nan 0.000 0.455 292 Y N 0.535 120.833 120.300 -0.003 0.000 2.482 292 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 292 Y C -1.025 174.929 175.900 0.090 0.000 1.091 292 Y CA -0.950 57.136 58.100 -0.023 0.000 1.027 292 Y CB 0.671 39.007 38.460 -0.206 0.000 1.306 292 Y HN 0.051 nan 8.280 nan 0.000 0.446 293 A N 2.917 125.557 122.820 -0.300 0.000 2.583 293 A HA 0.810 5.130 4.320 0.000 0.000 0.289 293 A C -1.441 175.965 177.584 -0.298 0.000 1.151 293 A CA -0.548 51.421 52.037 -0.114 0.000 0.695 293 A CB 1.872 20.882 19.000 0.018 0.000 1.290 293 A HN 0.715 nan 8.150 nan 0.000 0.419 294 T N -0.229 114.276 114.554 -0.082 0.000 2.900 294 T HA 0.619 4.969 4.350 0.000 0.000 0.295 294 T C -1.665 172.985 174.700 -0.083 0.000 1.044 294 T CA -0.266 61.755 62.100 -0.131 0.000 0.995 294 T CB 1.213 70.031 68.868 -0.083 0.000 1.072 294 T HN 1.023 nan 8.240 nan 0.000 0.473 295 V N 4.962 124.771 119.914 -0.173 0.000 2.531 295 V HA 0.488 4.608 4.120 0.000 0.000 0.301 295 V C -1.358 174.614 176.094 -0.203 0.000 1.034 295 V CA -0.943 61.302 62.300 -0.092 0.000 0.865 295 V CB 1.289 33.098 31.823 -0.024 0.000 0.995 295 V HN 0.874 nan 8.190 nan 0.000 0.424 296 Y N 4.584 124.867 120.300 -0.029 0.000 2.328 296 Y HA 0.626 5.176 4.550 0.000 0.000 0.337 296 Y C -0.150 175.700 175.900 -0.082 0.000 1.008 296 Y CA -0.740 57.316 58.100 -0.074 0.000 1.129 296 Y CB 1.475 39.839 38.460 -0.160 0.000 1.185 296 Y HN 0.392 nan 8.280 nan 0.000 0.476 297 L N 4.097 125.345 121.223 0.042 0.000 2.325 297 L HA 0.496 4.836 4.340 0.000 0.000 0.279 297 L C -0.108 176.744 176.870 -0.030 0.000 1.054 297 L CA -1.015 53.812 54.840 -0.021 0.000 0.804 297 L CB 0.907 42.928 42.059 -0.063 0.000 1.200 297 L HN 0.478 nan 8.230 nan 0.000 0.436 298 R N 1.670 122.139 120.500 -0.052 0.000 2.357 298 R HA 0.188 4.528 4.340 0.000 0.000 0.296 298 R C 0.823 177.090 176.300 -0.056 0.000 1.052 298 R CA -0.326 55.742 56.100 -0.052 0.000 0.988 298 R CB 0.128 30.398 30.300 -0.049 0.000 1.025 298 R HN 0.537 nan 8.270 nan 0.000 0.469 299 D N 2.431 122.806 120.400 -0.042 0.000 2.426 299 D HA -0.247 4.393 4.640 0.000 0.000 0.218 299 D C 0.703 176.976 176.300 -0.046 0.000 0.978 299 D CA 1.405 55.383 54.000 -0.037 0.000 0.983 299 D CB 0.156 40.942 40.800 -0.023 0.000 0.862 299 D HN 0.583 nan 8.370 nan 0.000 0.498 300 A N 0.408 123.194 122.820 -0.057 0.000 2.123 300 A HA 0.134 4.454 4.320 0.000 0.000 0.214 300 A C 1.116 178.644 177.584 -0.094 0.000 1.152 300 A CA 0.097 52.099 52.037 -0.058 0.000 0.728 300 A CB 0.456 19.429 19.000 -0.045 0.000 0.814 300 A HN 0.085 nan 8.150 nan 0.000 0.464 301 V N 1.374 121.200 119.914 -0.146 0.000 2.483 301 V HA 0.358 4.479 4.120 0.000 0.000 0.295 301 V C -2.642 173.344 176.094 -0.179 0.000 1.035 301 V CA -1.959 60.191 62.300 -0.249 0.000 0.896 301 V CB 1.272 32.830 31.823 -0.441 0.000 0.986 301 V HN 0.160 nan 8.190 nan 0.000 0.447 302 P HA 0.180 nan 4.420 nan 0.000 0.276 302 P C 0.517 177.769 177.300 -0.080 0.000 1.253 302 P CA -0.159 62.894 63.100 -0.077 0.000 0.766 302 P CB 0.833 32.516 31.700 -0.028 0.000 0.845 303 Q N 4.523 124.291 119.800 -0.055 0.000 2.096 303 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 303 Q C 1.940 177.938 176.000 -0.004 0.000 0.982 303 Q CA 1.292 57.072 55.803 -0.038 0.000 0.850 303 Q CB -0.097 28.622 28.738 -0.031 0.000 0.901 303 Q HN 0.265 nan 8.270 nan 0.000 0.422 304 R N 0.073 120.577 120.500 0.008 0.000 2.081 304 R HA -0.158 4.182 4.340 0.000 0.000 0.235 304 R C 1.328 177.666 176.300 0.064 0.000 1.131 304 R CA 1.872 57.989 56.100 0.029 0.000 0.960 304 R CB -0.143 30.171 30.300 0.024 0.000 0.856 304 R HN 0.423 nan 8.270 nan 0.000 0.436 305 D N 0.390 120.833 120.400 0.073 0.000 2.092 305 D HA -0.142 4.498 4.640 0.000 0.000 0.193 305 D C 1.798 178.246 176.300 0.247 0.000 0.994 305 D CA 1.698 55.785 54.000 0.145 0.000 0.828 305 D CB -0.480 40.410 40.800 0.150 0.000 0.963 305 D HN 0.312 nan 8.370 nan 0.000 0.450 306 A N 0.834 123.769 122.820 0.192 0.000 1.892 306 A HA -0.218 4.103 4.320 0.000 0.000 0.218 306 A C 2.418 180.163 177.584 0.268 0.000 1.188 306 A CA 1.439 53.644 52.037 0.280 0.000 0.631 306 A CB -0.938 18.082 19.000 0.033 0.000 0.822 306 A HN 0.245 nan 8.150 nan 0.000 0.447 307 I N 0.055 120.706 120.570 0.136 0.000 2.127 307 I HA -0.273 3.898 4.170 0.000 0.000 0.241 307 I C 1.957 178.127 176.117 0.088 0.000 1.075 307 I CA 1.734 63.083 61.300 0.082 0.000 1.334 307 I CB -0.658 37.367 38.000 0.041 0.000 1.040 307 I HN 0.344 nan 8.210 nan 0.000 0.405 308 D N 0.705 121.175 120.400 0.116 0.000 2.144 308 D HA -0.219 4.422 4.640 0.000 0.000 0.199 308 D C 1.944 178.325 176.300 0.135 0.000 0.984 308 D CA 1.370 55.433 54.000 0.105 0.000 0.834 308 D CB -0.429 40.431 40.800 0.101 0.000 0.955 308 D HN 0.296 nan 8.370 nan 0.000 0.465 309 F N 1.866 121.856 119.950 0.066 0.000 2.039 309 F HA -0.112 4.415 4.527 0.000 0.000 0.294 309 F C 2.259 178.083 175.800 0.041 0.000 1.130 309 F CA 1.104 59.136 58.000 0.054 0.000 1.189 309 F CB -0.693 38.367 39.000 0.100 0.000 0.983 309 F HN -0.184 nan 8.300 nan 0.000 0.471 310 L N 0.382 121.460 121.223 -0.242 0.000 2.042 310 L HA -0.210 4.131 4.340 0.000 0.000 0.210 310 L C 2.749 179.483 176.870 -0.227 0.000 1.076 310 L CA 1.321 55.959 54.840 -0.337 0.000 0.749 310 L CB -1.251 40.757 42.059 -0.085 0.000 0.893 310 L HN 0.311 nan 8.230 nan 0.000 0.432 311 A N 0.065 122.819 122.820 -0.110 0.000 2.070 311 A HA -0.094 4.226 4.320 0.000 0.000 0.220 311 A C 2.303 179.830 177.584 -0.095 0.000 1.159 311 A CA 1.512 53.503 52.037 -0.077 0.000 0.656 311 A CB -0.967 18.015 19.000 -0.030 0.000 0.800 311 A HN 0.468 nan 8.150 nan 0.000 0.453 312 G N -0.608 108.112 108.800 -0.133 0.000 2.572 312 G HA2 0.189 4.150 3.960 0.000 0.000 0.216 312 G HA3 0.189 4.150 3.960 0.000 0.000 0.216 312 G C 0.608 175.423 174.900 -0.142 0.000 1.133 312 G CA -0.067 44.966 45.100 -0.112 0.000 0.791 312 G HN 0.462 nan 8.290 nan 0.000 0.538 313 I N 2.063 122.504 120.570 -0.215 0.000 2.517 313 I HA 0.226 4.396 4.170 0.000 0.000 0.285 313 I C 0.987 177.034 176.117 -0.117 0.000 1.106 313 I CA -0.610 60.577 61.300 -0.189 0.000 1.402 313 I CB 1.129 38.973 38.000 -0.260 0.000 1.399 313 I HN 0.067 nan 8.210 nan 0.000 0.535 314 A N 5.324 128.093 122.820 -0.085 0.000 2.537 314 A HA 0.428 4.748 4.320 0.000 0.000 0.260 314 A C 1.199 178.742 177.584 -0.067 0.000 1.082 314 A CA 0.759 52.758 52.037 -0.062 0.000 0.765 314 A CB -0.404 18.569 19.000 -0.046 0.000 1.019 314 A HN 1.168 nan 8.150 nan 0.000 0.507 315 G N 1.391 110.154 108.800 -0.061 0.000 2.428 315 G HA2 -0.135 3.825 3.960 0.000 0.000 0.199 315 G HA3 -0.135 3.825 3.960 0.000 0.000 0.199 315 G C 0.152 175.015 174.900 -0.063 0.000 1.005 315 G CA -0.086 44.976 45.100 -0.063 0.000 0.671 315 G HN 1.267 nan 8.290 nan 0.000 0.485 316 V N 2.311 122.182 119.914 -0.072 0.000 2.470 316 V HA 0.337 4.457 4.120 0.000 0.000 0.276 316 V C 1.454 177.521 176.094 -0.046 0.000 1.040 316 V CA 0.925 63.184 62.300 -0.068 0.000 1.008 316 V CB 1.499 33.267 31.823 -0.092 0.000 0.990 316 V HN 0.509 nan 8.190 nan 0.000 0.477 317 E N 3.726 123.909 120.200 -0.030 0.000 2.086 317 E HA 0.234 4.584 4.350 0.000 0.000 0.190 317 E C 0.597 177.196 176.600 -0.003 0.000 0.975 317 E CA 0.989 57.382 56.400 -0.011 0.000 0.813 317 E CB 0.483 30.186 29.700 0.005 0.000 0.768 317 E HN 0.840 nan 8.360 nan 0.000 0.457 318 A N -0.191 122.628 122.820 -0.002 0.000 2.608 318 A HA 0.527 4.847 4.320 0.000 0.000 0.292 318 A C -1.592 175.989 177.584 -0.006 0.000 1.066 318 A CA -0.639 51.401 52.037 0.006 0.000 0.676 318 A CB 1.936 20.960 19.000 0.040 0.000 1.277 318 A HN -0.016 nan 8.150 nan 0.000 0.413 319 V N 1.901 121.810 119.914 -0.008 0.000 2.531 319 V HA 0.586 4.707 4.120 0.000 0.000 0.301 319 V C -0.638 175.451 176.094 -0.008 0.000 1.034 319 V CA -0.312 61.978 62.300 -0.016 0.000 0.865 319 V CB 1.393 33.204 31.823 -0.020 0.000 0.995 319 V HN 0.740 nan 8.190 nan 0.000 0.424 320 L N 3.790 125.007 121.223 -0.009 0.000 2.381 320 L HA 0.621 4.961 4.340 0.000 0.000 0.268 320 L C 0.508 177.365 176.870 -0.021 0.000 0.997 320 L CA -0.577 54.257 54.840 -0.010 0.000 0.818 320 L CB 2.712 44.778 42.059 0.013 0.000 1.310 320 L HN 0.769 nan 8.230 nan 0.000 0.416 321 T N -1.941 112.599 114.554 -0.024 0.000 2.868 321 T HA 0.151 4.501 4.350 0.000 0.000 0.292 321 T C 1.117 175.805 174.700 -0.021 0.000 1.028 321 T CA -0.443 61.641 62.100 -0.026 0.000 1.059 321 T CB 1.434 70.289 68.868 -0.022 0.000 0.991 321 T HN 0.728 nan 8.240 nan 0.000 0.531 322 R N 0.797 121.283 120.500 -0.023 0.000 2.119 322 R HA -0.195 4.146 4.340 0.000 0.000 0.246 322 R C 2.546 178.848 176.300 0.004 0.000 1.146 322 R CA 2.259 58.355 56.100 -0.006 0.000 0.962 322 R CB -0.818 29.479 30.300 -0.006 0.000 0.863 322 R HN 0.842 nan 8.270 nan 0.000 0.442 323 S N 0.078 115.774 115.700 -0.007 0.000 2.355 323 S HA -0.205 4.266 4.470 0.000 0.000 0.222 323 S C 1.897 176.479 174.600 -0.031 0.000 1.031 323 S CA 1.398 59.591 58.200 -0.011 0.000 0.993 323 S CB -0.215 62.979 63.200 -0.011 0.000 0.859 323 S HN 0.623 nan 8.310 nan 0.000 0.453 324 Q N 1.131 120.905 119.800 -0.044 0.000 2.167 324 Q HA 0.140 4.480 4.340 0.000 0.000 0.202 324 Q C 2.548 178.464 176.000 -0.140 0.000 0.970 324 Q CA 1.279 57.031 55.803 -0.085 0.000 0.855 324 Q CB -0.547 28.141 28.738 -0.083 0.000 0.911 324 Q HN 0.729 nan 8.270 nan 0.000 0.438 325 A N 0.842 123.618 122.820 -0.073 0.000 1.898 325 A HA -0.146 4.174 4.320 0.000 0.000 0.216 325 A C 2.308 179.906 177.584 0.023 0.000 1.181 325 A CA 1.124 53.147 52.037 -0.023 0.000 0.620 325 A CB -0.933 18.181 19.000 0.189 0.000 0.819 325 A HN 0.514 nan 8.150 nan 0.000 0.442 326 C N -1.238 118.083 119.300 0.034 0.000 2.425 326 C HA -0.105 4.355 4.460 0.000 0.000 0.277 326 C C 2.927 177.919 174.990 0.003 0.000 1.280 326 C CA 1.360 60.403 59.018 0.042 0.000 1.744 326 C CB -1.267 26.491 27.740 0.030 0.000 1.989 326 C HN 0.702 nan 8.230 nan 0.000 0.491 327 Q N -0.170 119.602 119.800 -0.046 0.000 2.062 327 Q HA -0.051 4.289 4.340 0.000 0.000 0.196 327 Q C 2.553 178.489 176.000 -0.106 0.000 0.967 327 Q CA 1.073 56.840 55.803 -0.060 0.000 0.832 327 Q CB -0.191 28.508 28.738 -0.064 0.000 0.899 327 Q HN 0.526 nan 8.270 nan 0.000 0.442 328 R N -0.583 119.773 120.500 -0.240 0.000 2.070 328 R HA -0.114 4.226 4.340 0.000 0.000 0.233 328 R C 1.460 177.591 176.300 -0.281 0.000 1.137 328 R CA 1.507 57.365 56.100 -0.402 0.000 0.945 328 R CB -0.017 29.792 30.300 -0.818 0.000 0.845 328 R HN 0.236 nan 8.270 nan 0.000 0.430 329 F N 0.135 120.111 119.950 0.044 0.000 2.619 329 F HA 0.177 4.704 4.527 0.000 0.000 0.293 329 F C 0.165 175.987 175.800 0.037 0.000 1.119 329 F CA 0.229 58.259 58.000 0.049 0.000 1.445 329 F CB 0.080 39.116 39.000 0.059 0.000 1.119 329 F HN 0.069 nan 8.300 nan 0.000 0.573 330 E N 0.552 120.853 120.200 0.169 0.000 2.309 330 E HA -0.159 4.191 4.350 0.000 0.000 0.250 330 E C -0.733 175.887 176.600 0.034 0.000 1.120 330 E CA -0.078 56.369 56.400 0.078 0.000 0.730 330 E CB -2.080 27.657 29.700 0.063 0.000 1.271 330 E HN 0.278 nan 8.360 nan 0.000 0.396 331 L N 0.318 121.580 121.223 0.065 0.000 2.334 331 L HA 0.604 4.944 4.340 0.000 0.000 0.270 331 L C -2.012 174.863 176.870 0.008 0.000 1.018 331 L CA -2.527 52.336 54.840 0.038 0.000 0.811 331 L CB 0.772 42.906 42.059 0.126 0.000 1.271 331 L HN -0.142 nan 8.230 nan 0.000 0.443 332 P HA 0.089 nan 4.420 nan 0.000 0.280 332 P C 0.082 177.397 177.300 0.026 0.000 1.300 332 P CA -0.422 62.668 63.100 -0.016 0.000 0.785 332 P CB 0.584 32.254 31.700 -0.050 0.000 0.874 333 E N 3.134 123.353 120.200 0.032 0.000 2.187 333 E HA -0.275 4.075 4.350 0.000 0.000 0.199 333 E C 0.590 177.238 176.600 0.079 0.000 1.004 333 E CA 1.546 57.977 56.400 0.051 0.000 0.813 333 E CB -0.489 29.236 29.700 0.041 0.000 0.736 333 E HN 0.388 nan 8.360 nan 0.000 0.468 334 D N 0.043 120.489 120.400 0.077 0.000 2.328 334 D HA -0.034 4.606 4.640 0.000 0.000 0.226 334 D C 1.160 177.559 176.300 0.165 0.000 1.066 334 D CA 0.076 54.145 54.000 0.115 0.000 0.861 334 D CB 0.030 40.882 40.800 0.087 0.000 0.912 334 D HN 0.208 nan 8.370 nan 0.000 0.521 335 R N -0.747 119.838 120.500 0.142 0.000 2.572 335 R HA 0.309 4.649 4.340 0.000 0.000 0.370 335 R C -0.598 175.857 176.300 0.257 0.000 1.005 335 R CA -0.438 55.779 56.100 0.194 0.000 1.146 335 R CB 0.669 30.919 30.300 -0.083 0.000 1.390 335 R HN 0.013 nan 8.270 nan 0.000 0.553 336 I N -0.433 120.264 120.570 0.212 0.000 2.648 336 I HA 0.387 4.558 4.170 0.000 0.000 0.304 336 I C 0.873 176.988 176.117 -0.004 0.000 1.009 336 I CA -0.673 60.705 61.300 0.129 0.000 1.114 336 I CB 1.726 39.779 38.000 0.090 0.000 1.293 336 I HN 0.004 nan 8.210 nan 0.000 0.449 337 G N 2.074 110.644 108.800 -0.383 0.000 2.588 337 G HA2 0.155 4.115 3.960 0.000 0.000 0.281 337 G HA3 0.155 4.115 3.960 0.000 0.000 0.281 337 G C 0.404 175.044 174.900 -0.433 0.000 1.236 337 G CA -0.251 44.211 45.100 -1.064 0.000 0.969 337 G HN 0.649 nan 8.290 nan 0.000 0.504 338 D N -1.412 118.761 120.400 -0.379 0.000 2.182 338 D HA -0.054 4.587 4.640 0.000 0.000 0.201 338 D C 0.460 176.688 176.300 -0.121 0.000 0.986 338 D CA 1.197 55.106 54.000 -0.152 0.000 0.847 338 D CB 0.092 40.839 40.800 -0.089 0.000 0.942 338 D HN -0.118 nan 8.370 nan 0.000 0.467 339 L N -0.326 120.804 121.223 -0.156 0.000 2.434 339 L HA 0.341 4.681 4.340 0.000 0.000 0.260 339 L C -0.613 176.176 176.870 -0.136 0.000 0.983 339 L CA -1.087 53.690 54.840 -0.105 0.000 0.820 339 L CB 2.361 44.377 42.059 -0.071 0.000 1.361 339 L HN -0.371 nan 8.230 nan 0.000 0.410 340 V N 2.533 122.382 119.914 -0.108 0.000 2.459 340 V HA 0.671 4.791 4.120 0.000 0.000 0.295 340 V C -0.415 175.577 176.094 -0.170 0.000 1.029 340 V CA -0.779 61.415 62.300 -0.177 0.000 0.874 340 V CB 2.089 33.865 31.823 -0.078 0.000 0.985 340 V HN 0.433 nan 8.190 nan 0.000 0.438 341 V N 6.325 126.076 119.914 -0.272 0.000 2.448 341 V HA 0.502 4.622 4.120 0.000 0.000 0.295 341 V C -0.281 175.695 176.094 -0.198 0.000 1.025 341 V CA -0.513 61.680 62.300 -0.178 0.000 0.859 341 V CB 1.700 33.448 31.823 -0.126 0.000 0.988 341 V HN 0.634 nan 8.190 nan 0.000 0.431 342 L N 4.073 125.244 121.223 -0.087 0.000 2.307 342 L HA 0.712 5.052 4.340 0.000 0.000 0.284 342 L C 0.874 177.729 176.870 -0.025 0.000 1.023 342 L CA -0.360 54.461 54.840 -0.032 0.000 0.810 342 L CB 1.638 43.720 42.059 0.038 0.000 1.231 342 L HN 0.763 nan 8.230 nan 0.000 0.423 343 G N 1.862 110.654 108.800 -0.014 0.000 2.420 343 G HA2 0.338 4.298 3.960 0.000 0.000 0.284 343 G HA3 0.338 4.298 3.960 0.000 0.000 0.284 343 G C -0.307 174.585 174.900 -0.014 0.000 1.177 343 G CA -0.391 44.695 45.100 -0.023 0.000 0.841 343 G HN 0.639 nan 8.290 nan 0.000 0.527 344 E N 0.032 120.219 120.200 -0.023 0.000 2.410 344 E HA 0.064 4.415 4.350 0.000 0.000 0.255 344 E C 1.569 178.163 176.600 -0.010 0.000 1.194 344 E CA -0.470 55.921 56.400 -0.015 0.000 0.955 344 E CB 1.092 30.779 29.700 -0.022 0.000 0.988 344 E HN 0.565 nan 8.360 nan 0.000 0.461 345 R N 0.800 121.297 120.500 -0.005 0.000 2.134 345 R HA -0.225 4.115 4.340 0.000 0.000 0.248 345 R C 1.325 177.624 176.300 -0.002 0.000 1.143 345 R CA 1.747 57.847 56.100 -0.000 0.000 0.957 345 R CB -0.195 30.105 30.300 -0.001 0.000 0.867 345 R HN 0.476 nan 8.270 nan 0.000 0.441 346 L N -0.021 121.196 121.223 -0.011 0.000 2.769 346 L HA 0.266 4.606 4.340 0.000 0.000 0.240 346 L C -0.244 176.611 176.870 -0.025 0.000 1.163 346 L CA -0.354 54.478 54.840 -0.013 0.000 0.962 346 L CB 1.168 43.218 42.059 -0.014 0.000 1.258 346 L HN -0.013 nan 8.230 nan 0.000 0.513 347 T N 1.080 115.615 114.554 -0.032 0.000 2.856 347 T HA 0.579 4.929 4.350 0.000 0.000 0.283 347 T C -0.099 174.567 174.700 -0.057 0.000 1.008 347 T CA -0.460 61.607 62.100 -0.054 0.000 0.997 347 T CB 2.731 71.561 68.868 -0.062 0.000 0.992 347 T HN -0.022 nan 8.240 nan 0.000 0.454 348 V N 0.958 120.817 119.914 -0.091 0.000 2.919 348 V HA 0.758 4.878 4.120 0.000 0.000 0.316 348 V C -0.876 175.127 176.094 -0.151 0.000 1.077 348 V CA -1.253 60.990 62.300 -0.096 0.000 0.977 348 V CB 1.389 33.157 31.823 -0.092 0.000 1.039 348 V HN 0.760 nan 8.190 nan 0.000 0.441 349 L N 2.614 123.768 121.223 -0.115 0.000 2.325 349 L HA 0.852 5.192 4.340 0.000 0.000 0.281 349 L C 0.603 177.395 176.870 -0.130 0.000 1.004 349 L CA -0.238 54.525 54.840 -0.127 0.000 0.823 349 L CB 1.306 43.337 42.059 -0.046 0.000 1.236 349 L HN 0.977 nan 8.230 nan 0.000 0.415 350 G N 0.875 109.526 108.800 -0.248 0.000 2.820 350 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 350 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 350 G C 0.285 175.309 174.900 0.207 0.000 1.323 350 G CA 0.164 45.180 45.100 -0.141 0.000 1.055 350 G HN 0.613 nan 8.290 nan 0.000 0.520 351 S N -0.515 115.496 115.700 0.518 0.000 2.661 351 S HA 0.631 5.101 4.470 0.000 0.000 0.162 351 S C 0.911 175.759 174.600 0.412 0.000 0.788 351 S CA 0.631 59.071 58.200 0.400 0.000 1.003 351 S CB -0.277 63.120 63.200 0.328 0.000 0.713 351 S HN 1.395 nan 8.310 nan 0.000 0.519 352 A N 0.272 123.291 122.820 0.331 0.000 2.337 352 A HA 0.857 5.177 4.320 0.000 0.000 0.329 352 A C 1.085 178.587 177.584 -0.136 0.000 1.146 352 A CA -0.309 51.789 52.037 0.103 0.000 0.800 352 A CB 0.899 19.926 19.000 0.045 0.000 1.220 352 A HN 0.982 nan 8.150 nan 0.000 0.472 353 A N 1.065 123.483 122.820 -0.670 0.000 2.024 353 A HA -0.128 4.193 4.320 0.000 0.000 0.220 353 A C 1.383 178.738 177.584 -0.382 0.000 1.164 353 A CA 2.183 53.559 52.037 -1.102 0.000 0.643 353 A CB -0.425 17.966 19.000 -1.014 0.000 0.806 353 A HN 0.775 nan 8.150 nan 0.000 0.451 354 D N -0.217 120.065 120.400 -0.198 0.000 2.144 354 D HA -0.063 4.578 4.640 0.000 0.000 0.200 354 D C 1.564 177.830 176.300 -0.056 0.000 0.978 354 D CA 1.106 55.048 54.000 -0.096 0.000 0.833 354 D CB -0.174 40.586 40.800 -0.067 0.000 0.961 354 D HN 0.500 nan 8.370 nan 0.000 0.470 355 K N -0.199 120.178 120.400 -0.038 0.000 2.487 355 K HA 0.040 4.360 4.320 0.000 0.000 0.192 355 K C 0.262 176.739 176.600 -0.206 0.000 1.027 355 K CA 0.327 56.557 56.287 -0.096 0.000 1.054 355 K CB 0.337 32.776 32.500 -0.103 0.000 0.824 355 K HN 0.265 nan 8.250 nan 0.000 0.510 356 H N 0.108 119.176 119.070 -0.003 0.000 2.538 356 H HA 0.175 4.731 4.556 0.000 0.000 0.353 356 H C -1.276 174.069 175.328 0.028 0.000 1.109 356 H CA -0.823 55.258 56.048 0.054 0.000 1.192 356 H CB 2.056 31.935 29.762 0.194 0.000 1.555 356 H HN -0.021 nan 8.280 nan 0.000 0.518 357 D N 2.901 123.381 120.400 0.134 0.000 2.441 357 D HA 0.149 4.789 4.640 0.000 0.000 0.231 357 D C 0.145 176.498 176.300 0.089 0.000 1.073 357 D CA -0.414 53.631 54.000 0.075 0.000 0.850 357 D CB 0.830 41.643 40.800 0.021 0.000 1.062 357 D HN 0.191 nan 8.370 nan 0.000 0.524 358 L N 2.645 123.919 121.223 0.086 0.000 2.554 358 L HA 0.077 4.417 4.340 0.000 0.000 0.225 358 L C 2.267 179.161 176.870 0.041 0.000 1.104 358 L CA 0.604 55.489 54.840 0.075 0.000 0.866 358 L CB -0.517 41.594 42.059 0.088 0.000 1.047 358 L HN 0.535 nan 8.230 nan 0.000 0.468 359 S N -1.420 114.297 115.700 0.028 0.000 2.507 359 S HA -0.033 4.437 4.470 0.000 0.000 0.235 359 S C 1.839 176.441 174.600 0.002 0.000 0.988 359 S CA 0.814 59.023 58.200 0.014 0.000 0.944 359 S CB -0.524 62.682 63.200 0.009 0.000 0.762 359 S HN 0.360 nan 8.310 nan 0.000 0.526 360 G N 0.509 109.307 108.800 -0.004 0.000 2.939 360 G HA2 0.285 4.245 3.960 0.000 0.000 0.210 360 G HA3 0.285 4.245 3.960 0.000 0.000 0.210 360 G C 0.196 175.079 174.900 -0.029 0.000 1.160 360 G CA -0.257 44.828 45.100 -0.025 0.000 0.770 360 G HN 0.427 nan 8.290 nan 0.000 0.543 361 L N 3.048 124.266 121.223 -0.009 0.000 2.387 361 L HA 0.224 4.564 4.340 0.000 0.000 0.267 361 L C 2.098 178.964 176.870 -0.007 0.000 1.197 361 L CA 0.012 54.848 54.840 -0.007 0.000 1.070 361 L CB -0.086 41.983 42.059 0.016 0.000 1.349 361 L HN 0.236 nan 8.230 nan 0.000 0.422 362 T N -0.721 113.823 114.554 -0.016 0.000 2.674 362 T HA -0.052 4.298 4.350 0.000 0.000 0.265 362 T C 0.870 175.563 174.700 -0.011 0.000 1.039 362 T CA 1.204 63.299 62.100 -0.009 0.000 1.150 362 T CB -0.297 68.568 68.868 -0.005 0.000 0.864 362 T HN 0.227 nan 8.240 nan 0.000 0.427 363 V N -0.471 119.425 119.914 -0.029 0.000 2.973 363 V HA 0.637 4.757 4.120 0.000 0.000 0.314 363 V C -2.669 173.409 176.094 -0.026 0.000 1.066 363 V CA -2.929 59.350 62.300 -0.036 0.000 1.021 363 V CB 0.325 32.099 31.823 -0.081 0.000 1.076 363 V HN 0.136 nan 8.190 nan 0.000 0.462 364 P HA 0.109 nan 4.420 nan 0.000 0.264 364 P C -0.395 176.907 177.300 0.003 0.000 1.183 364 P CA -0.113 62.984 63.100 -0.003 0.000 0.763 364 P CB 0.106 31.806 31.700 -0.001 0.000 0.807 365 L N 4.652 125.887 121.223 0.021 0.000 2.540 365 L HA 0.041 4.381 4.340 0.000 0.000 0.276 365 L C 0.366 177.272 176.870 0.060 0.000 1.212 365 L CA 1.001 55.871 54.840 0.050 0.000 0.893 365 L CB -0.337 41.749 42.059 0.045 0.000 1.138 365 L HN 0.321 nan 8.230 nan 0.000 0.491 366 R N 3.828 124.393 120.500 0.108 0.000 2.513 366 R HA 0.630 4.970 4.340 0.000 0.000 0.301 366 R C -0.925 175.477 176.300 0.169 0.000 0.968 366 R CA -0.550 55.604 56.100 0.090 0.000 0.872 366 R CB 1.899 32.225 30.300 0.044 0.000 1.177 366 R HN 0.769 nan 8.270 nan 0.000 0.444 367 S N 0.760 116.528 115.700 0.114 0.000 2.776 367 S HA 0.633 5.103 4.470 0.000 0.000 0.292 367 S C -1.638 173.044 174.600 0.137 0.000 1.187 367 S CA -0.662 57.631 58.200 0.156 0.000 0.834 367 S CB 1.115 64.421 63.200 0.178 0.000 1.199 367 S HN 0.826 nan 8.310 nan 0.000 0.514 368 H N -2.383 116.748 119.070 0.102 0.000 2.928 368 H HA 0.776 5.332 4.556 0.000 0.000 0.285 368 H C 0.377 175.715 175.328 0.016 0.000 1.438 368 H CA -0.238 55.823 56.048 0.021 0.000 1.176 368 H CB 0.829 30.551 29.762 -0.067 0.000 1.864 368 H HN 1.211 nan 8.280 nan 0.000 0.567 369 G N -1.452 107.308 108.800 -0.067 0.000 2.480 369 G HA2 0.044 4.004 3.960 0.000 0.000 0.193 369 G HA3 0.044 4.004 3.960 0.000 0.000 0.193 369 G C 0.517 175.178 174.900 -0.399 0.000 1.004 369 G CA -0.014 44.775 45.100 -0.518 0.000 0.696 369 G HN 1.077 nan 8.290 nan 0.000 0.478 370 G N -0.482 108.231 108.800 -0.144 0.000 2.568 370 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 370 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 370 G C 1.097 175.948 174.900 -0.081 0.000 1.347 370 G CA 0.463 45.514 45.100 -0.081 0.000 1.039 370 G HN 0.626 nan 8.290 nan 0.000 0.523 371 V N 0.088 119.981 119.914 -0.035 0.000 2.871 371 V HA -0.071 4.050 4.120 0.000 0.000 0.256 371 V C 2.806 178.909 176.094 0.015 0.000 1.082 371 V CA 1.847 64.144 62.300 -0.004 0.000 1.105 371 V CB 0.130 31.983 31.823 0.049 0.000 0.713 371 V HN 0.579 nan 8.190 nan 0.000 0.473 372 S N 0.074 115.783 115.700 0.015 0.000 2.507 372 S HA -0.095 4.376 4.470 0.000 0.000 0.235 372 S C 1.354 175.976 174.600 0.037 0.000 0.988 372 S CA 0.836 59.050 58.200 0.023 0.000 0.944 372 S CB -0.122 63.090 63.200 0.019 0.000 0.762 372 S HN 0.665 nan 8.310 nan 0.000 0.526 373 E N 0.082 120.307 120.200 0.041 0.000 2.569 373 E HA 0.193 4.543 4.350 0.000 0.000 0.205 373 E C 1.232 177.875 176.600 0.071 0.000 1.006 373 E CA -0.117 56.330 56.400 0.078 0.000 0.985 373 E CB 0.210 29.986 29.700 0.128 0.000 1.060 373 E HN 0.380 nan 8.360 nan 0.000 0.460 374 Q N 0.815 120.641 119.800 0.042 0.000 2.137 374 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 374 Q C 0.172 176.199 176.000 0.045 0.000 0.960 374 Q CA 0.750 56.577 55.803 0.039 0.000 0.847 374 Q CB 0.418 29.174 28.738 0.029 0.000 0.915 374 Q HN -0.067 nan 8.270 nan 0.000 0.448 375 K N 1.605 122.030 120.400 0.042 0.000 2.379 375 K HA 0.151 4.471 4.320 0.000 0.000 0.284 375 K C -0.317 176.308 176.600 0.041 0.000 1.044 375 K CA 0.000 56.308 56.287 0.035 0.000 0.974 375 K CB 1.152 33.668 32.500 0.027 0.000 0.962 375 K HN 0.125 nan 8.250 nan 0.000 0.474 376 V N 0.091 120.024 119.914 0.032 0.000 3.007 376 V HA 0.630 4.751 4.120 0.000 0.000 0.311 376 V C -2.736 173.370 176.094 0.021 0.000 1.120 376 V CA -2.559 59.760 62.300 0.032 0.000 0.980 376 V CB 2.246 34.085 31.823 0.026 0.000 1.033 376 V HN 0.498 nan 8.190 nan 0.000 0.429 377 P HA 0.604 nan 4.420 nan 0.000 0.278 377 P C -1.305 175.982 177.300 -0.021 0.000 1.258 377 P CA -0.461 62.644 63.100 0.008 0.000 0.811 377 P CB 1.373 33.083 31.700 0.016 0.000 1.063 378 L N 2.070 123.277 121.223 -0.025 0.000 2.457 378 L HA 0.447 4.788 4.340 0.000 0.000 0.266 378 L C -0.341 176.464 176.870 -0.109 0.000 0.979 378 L CA 0.058 54.852 54.840 -0.076 0.000 0.857 378 L CB 1.111 43.220 42.059 0.083 0.000 1.213 378 L HN 0.228 nan 8.230 nan 0.000 0.418 379 I N 3.115 123.476 120.570 -0.349 0.000 2.465 379 I HA 0.544 4.714 4.170 0.000 0.000 0.291 379 I C -0.874 174.950 176.117 -0.489 0.000 1.014 379 I CA -0.252 60.891 61.300 -0.262 0.000 1.093 379 I CB 1.455 39.343 38.000 -0.187 0.000 1.267 379 I HN 0.215 nan 8.210 nan 0.000 0.431 380 F N 3.493 123.422 119.950 -0.036 0.000 2.577 380 F HA 0.369 4.896 4.527 0.000 0.000 0.318 380 F C 0.828 176.648 175.800 0.034 0.000 1.065 380 F CA -0.984 57.025 58.000 0.014 0.000 0.929 380 F CB 1.156 40.177 39.000 0.035 0.000 1.237 380 F HN 0.503 nan 8.300 nan 0.000 0.468 381 N N 0.907 119.805 118.700 0.329 0.000 2.295 381 N HA 0.167 4.907 4.740 0.000 0.000 0.221 381 N C -0.274 175.515 175.510 0.466 0.000 1.129 381 N CA -0.064 53.236 53.050 0.416 0.000 0.836 381 N CB 0.037 38.915 38.487 0.652 0.000 1.040 381 N HN 0.331 nan 8.380 nan 0.000 0.494 382 R N -0.132 120.564 120.500 0.326 0.000 2.799 382 R HA 0.450 4.790 4.340 0.000 0.000 0.270 382 R C -0.662 175.722 176.300 0.141 0.000 1.010 382 R CA -0.797 55.449 56.100 0.244 0.000 0.916 382 R CB 0.934 31.349 30.300 0.191 0.000 1.228 382 R HN -0.038 nan 8.270 nan 0.000 0.469 383 K N 0.661 121.122 120.400 0.101 0.000 2.185 383 K HA 0.507 4.827 4.320 0.000 0.000 0.271 383 K C -0.401 176.195 176.600 -0.006 0.000 1.013 383 K CA -0.409 55.903 56.287 0.041 0.000 0.943 383 K CB 0.428 32.956 32.500 0.047 0.000 0.998 383 K HN 0.204 nan 8.250 nan 0.000 0.468 384 L N 1.457 122.648 121.223 -0.053 0.000 2.323 384 L HA 0.592 4.932 4.340 0.000 0.000 0.265 384 L C -0.763 176.094 176.870 -0.022 0.000 1.012 384 L CA -0.884 53.909 54.840 -0.078 0.000 0.820 384 L CB 1.884 43.807 42.059 -0.225 0.000 1.334 384 L HN 0.473 nan 8.230 nan 0.000 0.427 385 V N -1.529 118.400 119.914 0.025 0.000 3.046 385 V HA 0.966 5.086 4.120 0.000 0.000 0.316 385 V C 0.462 176.653 176.094 0.162 0.000 1.104 385 V CA -0.278 62.049 62.300 0.044 0.000 1.006 385 V CB 1.388 33.214 31.823 0.005 0.000 1.058 385 V HN 1.091 nan 8.190 nan 0.000 0.440 386 G N 1.690 110.557 108.800 0.111 0.000 2.298 386 G HA2 -0.166 3.795 3.960 0.000 0.000 0.287 386 G HA3 -0.166 3.795 3.960 0.000 0.000 0.287 386 G C -0.481 174.550 174.900 0.219 0.000 1.075 386 G CA 0.469 45.664 45.100 0.158 0.000 0.960 386 G HN 1.165 nan 8.290 nan 0.000 0.502 387 L N 0.856 122.126 121.223 0.077 0.000 2.264 387 L HA 0.368 4.708 4.340 0.000 0.000 0.289 387 L C 0.732 177.604 176.870 0.003 0.000 1.044 387 L CA -1.333 53.504 54.840 -0.005 0.000 0.807 387 L CB 0.663 42.686 42.059 -0.060 0.000 1.192 387 L HN 0.088 nan 8.230 nan 0.000 0.425 393 L N 2.962 124.147 121.223 -0.064 0.000 2.456 393 L HA 0.505 4.845 4.340 0.000 0.000 0.272 393 L C -0.249 176.531 176.870 -0.151 0.000 1.189 393 L CA 0.637 55.419 54.840 -0.096 0.000 0.846 393 L CB 0.336 42.362 42.059 -0.056 0.000 1.111 393 L HN 0.550 nan 8.230 nan 0.000 0.475 394 R N 2.435 122.774 120.500 -0.269 0.000 2.854 394 R HA 0.310 4.650 4.340 0.000 0.000 0.271 394 R C 0.812 176.911 176.300 -0.335 0.000 0.996 394 R CA -0.614 55.220 56.100 -0.444 0.000 0.961 394 R CB 0.881 30.474 30.300 -1.177 0.000 1.182 394 R HN 0.743 nan 8.270 nan 0.000 0.479 395 N N 1.212 119.780 118.700 -0.221 0.000 2.309 395 N HA -0.154 4.586 4.740 0.000 0.000 0.182 395 N C 1.156 176.679 175.510 0.020 0.000 1.018 395 N CA 1.286 54.310 53.050 -0.042 0.000 0.876 395 N CB -0.506 38.014 38.487 0.055 0.000 0.972 395 N HN 0.623 nan 8.380 nan 0.000 0.434 396 F N -0.767 119.244 119.950 0.101 0.000 2.769 396 F HA 0.395 4.922 4.527 0.000 0.000 0.304 396 F C 0.365 176.243 175.800 0.130 0.000 1.158 396 F CA -0.568 57.498 58.000 0.111 0.000 1.398 396 F CB -0.204 38.861 39.000 0.108 0.000 1.094 396 F HN -0.208 nan 8.300 nan 0.000 0.553 397 D N 0.421 120.825 120.400 0.007 0.000 2.360 397 D HA 0.029 4.669 4.640 0.000 0.000 0.210 397 D C 2.134 178.544 176.300 0.184 0.000 1.047 397 D CA 0.245 54.299 54.000 0.089 0.000 0.854 397 D CB 0.071 40.843 40.800 -0.047 0.000 0.936 397 D HN 0.421 nan 8.370 nan 0.000 0.514 398 I N 1.183 121.877 120.570 0.206 0.000 2.113 398 I HA -0.291 3.879 4.170 0.000 0.000 0.242 398 I C 2.031 178.364 176.117 0.359 0.000 1.064 398 I CA 1.375 62.848 61.300 0.289 0.000 1.320 398 I CB 0.023 38.127 38.000 0.173 0.000 1.028 398 I HN -0.079 nan 8.210 nan 0.000 0.406 399 I N 0.266 121.033 120.570 0.328 0.000 2.286 399 I HA -0.287 3.883 4.170 0.000 0.000 0.248 399 I C 2.151 178.529 176.117 0.434 0.000 1.115 399 I CA 1.746 63.259 61.300 0.355 0.000 1.392 399 I CB -0.654 37.462 38.000 0.195 0.000 1.065 399 I HN 0.399 nan 8.210 nan 0.000 0.418 400 D N 0.956 121.634 120.400 0.462 0.000 2.103 400 D HA -0.159 4.481 4.640 0.000 0.000 0.199 400 D C 2.090 178.583 176.300 0.322 0.000 0.978 400 D CA 1.240 55.480 54.000 0.400 0.000 0.829 400 D CB 0.046 41.005 40.800 0.266 0.000 0.981 400 D HN -0.020 nan 8.370 nan 0.000 0.464 401 L N 1.007 122.366 121.223 0.226 0.000 2.012 401 L HA -0.048 4.292 4.340 0.000 0.000 0.210 401 L C 2.570 179.540 176.870 0.166 0.000 1.073 401 L CA 1.943 56.823 54.840 0.067 0.000 0.748 401 L CB -1.574 40.493 42.059 0.013 0.000 0.891 401 L HN 0.155 nan 8.230 nan 0.000 0.431 402 A N -1.702 121.335 122.820 0.361 0.000 1.933 402 A HA -0.154 4.166 4.320 0.000 0.000 0.218 402 A C 2.158 179.917 177.584 0.291 0.000 1.175 402 A CA 1.543 53.810 52.037 0.382 0.000 0.628 402 A CB -0.408 18.855 19.000 0.438 0.000 0.814 402 A HN 0.342 nan 8.150 nan 0.000 0.444 403 L N -0.622 120.785 121.223 0.307 0.000 2.316 403 L HA 0.136 4.476 4.340 0.000 0.000 0.207 403 L C 1.331 178.309 176.870 0.181 0.000 1.070 403 L CA 1.182 56.178 54.840 0.261 0.000 0.820 403 L CB -0.517 41.737 42.059 0.325 0.000 0.992 403 L HN 0.368 nan 8.230 nan 0.000 0.466 404 N N -1.922 116.886 118.700 0.180 0.000 2.220 404 N HA 0.059 4.799 4.740 0.000 0.000 0.195 404 N C 0.724 176.184 175.510 -0.083 0.000 1.123 404 N CA 0.241 53.316 53.050 0.042 0.000 0.874 404 N CB 0.334 38.806 38.487 -0.025 0.000 0.995 404 N HN 0.445 nan 8.380 nan 0.000 0.498 405 H N 0.063 119.125 119.070 -0.013 0.000 2.528 405 H HA 0.205 4.761 4.556 0.000 0.000 0.282 405 H C -0.051 175.234 175.328 -0.071 0.000 1.097 405 H CA -0.542 55.471 56.048 -0.059 0.000 1.121 405 H CB 1.017 30.712 29.762 -0.110 0.000 1.590 405 H HN -0.013 nan 8.280 nan 0.000 0.553 406 L N 1.534 122.785 121.223 0.047 0.000 2.461 406 L HA 0.147 4.487 4.340 0.000 0.000 0.272 406 L C 0.905 177.784 176.870 0.016 0.000 1.197 406 L CA 0.288 55.147 54.840 0.031 0.000 0.836 406 L CB 0.440 42.535 42.059 0.060 0.000 1.105 406 L HN 0.179 nan 8.230 nan 0.000 0.477 407 A N 0.000 122.832 122.820 0.019 0.000 2.254 407 A HA 0.000 4.320 4.320 0.000 0.000 0.244 407 A CA 0.000 52.046 52.037 0.015 0.000 0.836 407 A CB 0.000 19.010 19.000 0.017 0.000 0.831 407 A HN 0.000 nan 8.150 nan 0.000 0.486